(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C94H95Cl5F2N14O10 — CID 157197516

IUPAC(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)N(C(C)=O)N3CC4CCCC4C3)nn2-c2ccc(Cl)cc2)C1.COc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OC(C)(C)C)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C32H30Cl2FN5O3.C31H34Cl2N4O4.C31H31ClFN5O3/c1-19(26-7-5-6-14-36-26)37-30(41)28-24-18-39(31(42)43-32(2,3)4)17-21(15-20-8-11-23(35)12-9-20)29(24)40(38-28)27-13-10-22(33)16-25(27)34;1-31(2,3)41-30(39)36-18-21(16-20-8-11-23(40-4)12-9-20)28-24(19-36)27(29(38)35-14-6-5-7-15-35)34-37(28)26-13-10-22(32)17-25(26)33;1-19(39)35-15-24(14-21-6-10-26(33)11-7-21)30-28(18-35)29(34-37(30)27-12-8-25(32)9-13-27)31(41)38(20(2)40)36-16-22-4-3-5-23(22)17-36/h5-16,19H,17-18H2,1-4H3,(H,37,41);8-13,16-17H,5-7,14-15,18-19H2,1-4H3;6-14,22-23H,3-5,15-18H2,1-2H3/b21-15+;21-16+;24-14+/t19-;;/m1../s1
InChIKeyAQKNYBHNDIBXCX-HRWBXQKZSA-N
MW1796.14 g/mol
LogP19.80
Rot. Bonds13

About (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 157197516) has the molecular formula C94H95Cl5F2N14O10 and a molecular weight of 1796.14 g/mol. Its IUPAC name is (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID157197516
Molecular FormulaC94H95Cl5F2N14O10
Molecular Weight1796.14 g/mol
Exact Mass1792.58
IUPAC Name(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)N(C(C)=O)N3CC4CCCC4C3)nn2-c2ccc(Cl)cc2)C1.COc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OC(C)(C)C)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C32H30Cl2FN5O3.C31H34Cl2N4O4.C31H31ClFN5O3/c1-19(26-7-5-6-14-36-26)37-30(41)28-24-18-39(31(42)43-32(2,3)4)17-21(15-20-8-11-23(35)12-9-20)29(24)40(38-28)27-13-10-22(33)16-25(27)34;1-31(2,3)41-30(39)36-18-21(16-20-8-11-23(40-4)12-9-20)28-24(19-36)27(29(38)35-14-6-5-7-15-35)34-37(28)26-13-10-22(32)17-25(26)33;1-19(39)35-15-24(14-21-6-10-26(33)11-7-21)30-28(18-35)29(34-37(30)27-12-8-25(32)9-13-27)31(41)38(20(2)40)36-16-22-4-3-5-23(22)17-36/h5-16,19H,17-18H2,1-4H3,(H,37,41);8-13,16-17H,5-7,14-15,18-19H2,1-4H3;6-14,22-23H,3-5,15-18H2,1-2H3/b21-15+;21-16+;24-14+/t19-;;/m1../s1
InChIKeyAQKNYBHNDIBXCX-HRWBXQKZSA-N
XLogP19.80
TPSA245.00 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.14
LogP ≤ 519.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 157197516) is (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is CC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)N(C(C)=O)N3CC4CCCC4C3)nn2-c2ccc(Cl)cc2)C1.COc1ccc(/C=C2\CN(C(=O)OC(C)(C)C)Cc3c(C(=O)N4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OC(C)(C)C)C/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is AQKNYBHNDIBXCX-HRWBXQKZSA-N. The full InChI is InChI=1S/C32H30Cl2FN5O3.C31H34Cl2N4O4.C31H31ClFN5O3/c1-19(26-7-5-6-14-36-26)37-30(41)28-24-18-39(31(42)43-32(2,3)4)17-21(15-20-8-11-23(35)12-9-20)29(24)40(38-28)27-13-10-22(33)16-25(27)34;1-31(2,3)41-30(39)36-18-21(16-20-8-11-23(40-4)12-9-20)28-24(19-36)27(29(38)35-14-6-5-7-15-35)34-37(28)26-13-10-22(32)17-25(26)33;1-19(39)35-15-24(14-21-6-10-26(33)11-7-21)30-28(18-35)29(34-37(30)27-12-8-25(32)9-13-27)31(41)38(20(2)40)36-16-22-4-3-5-23(22)17-36/h5-16,19H,17-18H2,1-4H3,(H,37,41);8-13,16-17H,5-7,14-15,18-19H2,1-4H3;6-14,22-23H,3-5,15-18H2,1-2H3/b21-15+;21-16+;24-14+/t19-;;/m1../s1.
What are the key properties of (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
(7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1796.14 g/mol, XLogP of 19.80, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N,5-diacetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-(piperidine-1-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 157197516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).