tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride

C50H69ClF2N8O7 — CID 162105984

IUPACtert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)O)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl
InChIInChI=1S/C25H33FN4O3.C14H16FN3.C11H19NO4.ClH/c1-17-21-10-12-28(16-22(21)30(27-17)15-18-5-7-20(26)8-6-18)23(31)13-19-9-11-29(14-19)24(32)33-25(2,3)4;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14;/h5-8,19H,9-16H2,1-4H3;2-5,16H,6-9H2,1H3;8H,4-7H2,1-3H3,(H,13,14);1H
InChIKeyXFIUCSXQBSFYFS-UHFFFAOYSA-N
MW967.60 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride

tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride (PubChem CID 162105984) has the molecular formula C50H69ClF2N8O7 and a molecular weight of 967.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride
PubChem CID162105984
Molecular FormulaC50H69ClF2N8O7
Molecular Weight967.60 g/mol
Exact Mass966.49
IUPAC Nametert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)O)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl
InChIInChI=1S/C25H33FN4O3.C14H16FN3.C11H19NO4.ClH/c1-17-21-10-12-28(16-22(21)30(27-17)15-18-5-7-20(26)8-6-18)23(31)13-19-9-11-29(14-19)24(32)33-25(2,3)4;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14;/h5-8,19H,9-16H2,1-4H3;2-5,16H,6-9H2,1H3;8H,4-7H2,1-3H3,(H,13,14);1H
InChIKeyXFIUCSXQBSFYFS-UHFFFAOYSA-N
XLogP8.08
TPSA164.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.60
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The IUPAC name of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride (CID 162105984) is tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The canonical SMILES for tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride is CC(C)(C)OC(=O)N1CCC(CC(=O)O)C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.
What is the InChIKey of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The InChIKey is XFIUCSXQBSFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3.C14H16FN3.C11H19NO4.ClH/c1-17-21-10-12-28(16-22(21)30(27-17)15-18-5-7-20(26)8-6-18)23(31)13-19-9-11-29(14-19)24(32)33-25(2,3)4;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14;/h5-8,19H,9-16H2,1-4H3;2-5,16H,6-9H2,1H3;8H,4-7H2,1-3H3,(H,13,14);1H.
What are the key properties of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride has a molecular weight of 967.60 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 162105984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).