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

C27H30F2N6O2 — CID 165140571

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C27H30F2N6O2/c1-33(2)24-14-30-35(32-24)16-25(36)34-15-20(28)13-23(34)27(37)31-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,8-9,13,15-16H2,1-2H3,(H,31,37)/t20-,23+,26+/m1/s1
InChIKeyBWMVWGJCSOQTQZ-SEIBCYHCSA-N
MW508.57 g/mol
LogP3.21
Rot. Bonds8

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

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165140571) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165140571
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCN(C)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C27H30F2N6O2/c1-33(2)24-14-30-35(32-24)16-25(36)34-15-20(28)13-23(34)27(37)31-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,8-9,13,15-16H2,1-2H3,(H,31,37)/t20-,23+,26+/m1/s1
InChIKeyBWMVWGJCSOQTQZ-SEIBCYHCSA-N
XLogP3.21
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.21
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]-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)-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-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165140571) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CN(C)c1cnn(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-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BWMVWGJCSOQTQZ-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-33(2)24-14-30-35(32-24)16-25(36)34-15-20(28)13-23(34)27(37)31-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,8-9,13,15-16H2,1-2H3,(H,31,37)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 3.21, 8 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-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165140571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).