(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

C27H32F2N6O2 — CID 165139685

IUPAC(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ncc(N(C)C)n2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)31-27(37)23-13-20(28)15-34(23)25(36)16-35-30-14-24(32-35)33(3)4/h5-12,14,17,20,23,26H,13,15-16H2,1-4H3,(H,31,37)/t20-,23+,26+/m1/s1
InChIKeyVXSNWFYFAAKWBK-SEIBCYHCSA-N
MW510.59 g/mol
LogP3.45
Rot. Bonds8

About (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139685) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139685
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ncc(N(C)C)n2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)31-27(37)23-13-20(28)15-34(23)25(36)16-35-30-14-24(32-35)33(3)4/h5-12,14,17,20,23,26H,13,15-16H2,1-4H3,(H,31,37)/t20-,23+,26+/m1/s1
InChIKeyVXSNWFYFAAKWBK-SEIBCYHCSA-N
XLogP3.45
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.45
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)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165139016
(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)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139230
(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)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139440
(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-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139707

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ncc(N(C)C)n2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is VXSNWFYFAAKWBK-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)31-27(37)23-13-20(28)15-34(23)25(36)16-35-30-14-24(32-35)33(3)4/h5-12,14,17,20,23,26H,13,15-16H2,1-4H3,(H,31,37)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).