(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C34H32ClF2N3O3 — CID 118330253

IUPAC(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c3ccc(c12)CCc1ccc(cc1)CC3
InChIInChI=1S/C34H32ClF2N3O3/c1-20(41)27-18-39(33-24-12-10-22-7-5-21(6-8-22)9-11-23(13-14-24)31(27)33)19-30(42)40-17-26(36)15-29(40)34(43)38-16-25-3-2-4-28(35)32(25)37/h2-8,13-14,18,26,29H,9-12,15-17,19H2,1H3,(H,38,43)/t26-,29+/m1/s1
InChIKeyRDXBWZGBGUEXFH-UHSQPCAPSA-N
MW604.10 g/mol
LogP5.78
Rot. Bonds6

About (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118330253) has the molecular formula C34H32ClF2N3O3 and a molecular weight of 604.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118330253
Molecular FormulaC34H32ClF2N3O3
Molecular Weight604.10 g/mol
Exact Mass603.21
IUPAC Name(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c3ccc(c12)CCc1ccc(cc1)CC3
InChIInChI=1S/C34H32ClF2N3O3/c1-20(41)27-18-39(33-24-12-10-22-7-5-21(6-8-22)9-11-23(13-14-24)31(27)33)19-30(42)40-17-26(36)15-29(40)34(43)38-16-25-3-2-4-28(35)32(25)37/h2-8,13-14,18,26,29H,9-12,15-17,19H2,1H3,(H,38,43)/t26-,29+/m1/s1
InChIKeyRDXBWZGBGUEXFH-UHSQPCAPSA-N
XLogP5.78
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.10
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 123228293
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
(2S,4R)-1-[2-[3-acetyl-6-[[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methylsulfonylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118335795
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118330253) is (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2c3ccc(c12)CCc1ccc(cc1)CC3.
What is the InChIKey of (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RDXBWZGBGUEXFH-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H32ClF2N3O3/c1-20(41)27-18-39(33-24-12-10-22-7-5-21(6-8-22)9-11-23(13-14-24)31(27)33)19-30(42)40-17-26(36)15-29(40)34(43)38-16-25-3-2-4-28(35)32(25)37/h2-8,13-14,18,26,29H,9-12,15-17,19H2,1H3,(H,38,43)/t26-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 604.10 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118330253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).