(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide

C28H32F2N6O2 — CID 165139016

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ncc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C28H32F2N6O2/c1-3-36-31-15-25(33-36)34(2)17-26(37)35-16-21(29)14-24(35)28(38)32-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,15,18,21,24,27H,3,9-10,14,16-17H2,1-2H3,(H,32,38)/t21-,24+,27+/m1/s1
InChIKeyXMGGWZNBVGGLLK-QURRFSBHSA-N
MW522.60 g/mol
LogP3.60
Rot. Bonds9

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139016) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165139016
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ncc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C28H32F2N6O2/c1-3-36-31-15-25(33-36)34(2)17-26(37)35-16-21(29)14-24(35)28(38)32-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,15,18,21,24,27H,3,9-10,14,16-17H2,1-2H3,(H,32,38)/t21-,24+,27+/m1/s1
InChIKeyXMGGWZNBVGGLLK-QURRFSBHSA-N
XLogP3.60
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10246426, Example 1
CID 118962038
US10246426, Example 5
CID 118962042
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139112
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139121
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139235
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165139447
(2S,4R)-N-[(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-fluoro-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139646
(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139685
(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139707
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139841
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139991
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165140571

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139016) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCn1ncc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XMGGWZNBVGGLLK-QURRFSBHSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-3-36-31-15-25(33-36)34(2)17-26(37)35-16-21(29)14-24(35)28(38)32-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,15,18,21,24,27H,3,9-10,14,16-17H2,1-2H3,(H,32,38)/t21-,24+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).