(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H34FN7O3 — CID 167175974

IUPAC(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4F)CN3)C2)cc1
InChIInChI=1S/C31H34FN7O3/c1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32/h3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40)/t21-,22?,26-,28+/m1/s1
InChIKeyLIRVIFBILAYHSK-BTOBEXQLSA-N
MW571.66 g/mol
LogP2.73
Rot. Bonds8

About (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167175974) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID167175974
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4F)CN3)C2)cc1
InChIInChI=1S/C31H34FN7O3/c1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32/h3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40)/t21-,22?,26-,28+/m1/s1
InChIKeyLIRVIFBILAYHSK-BTOBEXQLSA-N
XLogP2.73
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 167175974) is (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4cccnc4F)CN3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LIRVIFBILAYHSK-BTOBEXQLSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-38-27-10-7-20(13-25(27)36-37-38)16-35-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-39(28)31(41)26-15-22(17-34-26)24-4-3-11-33-29(24)32/h3-11,13,21-22,26,28,34H,12,14-18H2,1-2H3,(H,35,40)/t21-,22?,26-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-4-(2-fluoro-3-pyridinyl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).