(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C27H27F2N7O3 — CID 175878182

IUPAC(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)[nH]c2c([C@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cc3cn[nH]n3)c3ccc(C4CC4)c(F)c3)cccc21
InChIInChI=1S/C27H27F2N7O3/c1-35-21-4-2-3-19(25(21)32-27(35)39)24(15-7-8-18(14-5-6-14)20(29)9-15)31-26(38)22-10-16(28)13-36(22)23(37)11-17-12-30-34-33-17/h2-4,7-9,12,14,16,22,24H,5-6,10-11,13H2,1H3,(H,31,38)(H,32,39)(H,30,33,34)/t16-,22+,24-/m1/s1
InChIKeyRDZOOPXUDKSHSK-CFJRQAHESA-N
MW535.56 g/mol
LogP2.39
Rot. Bonds7

About (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 175878182) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID175878182
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)[nH]c2c([C@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cc3cn[nH]n3)c3ccc(C4CC4)c(F)c3)cccc21
InChIInChI=1S/C27H27F2N7O3/c1-35-21-4-2-3-19(25(21)32-27(35)39)24(15-7-8-18(14-5-6-14)20(29)9-15)31-26(38)22-10-16(28)13-36(22)23(37)11-17-12-30-34-33-17/h2-4,7-9,12,14,16,22,24H,5-6,10-11,13H2,1H3,(H,31,38)(H,32,39)(H,30,33,34)/t16-,22+,24-/m1/s1
InChIKeyRDZOOPXUDKSHSK-CFJRQAHESA-N
XLogP2.39
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139529
(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140364
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138406
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138904
(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140150
(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 175878118
4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140210
N-[2-[2-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140631
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140366
(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138735
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138633

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 175878182) is (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is Cn1c(=O)[nH]c2c([C@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cc3cn[nH]n3)c3ccc(C4CC4)c(F)c3)cccc21.
What is the InChIKey of (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is RDZOOPXUDKSHSK-CFJRQAHESA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-35-21-4-2-3-19(25(21)32-27(35)39)24(15-7-8-18(14-5-6-14)20(29)9-15)31-26(38)22-10-16(28)13-36(22)23(37)11-17-12-30-34-33-17/h2-4,7-9,12,14,16,22,24H,5-6,10-11,13H2,1H3,(H,31,38)(H,32,39)(H,30,33,34)/t16-,22+,24-/m1/s1.
What are the key properties of (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(R)-(4-cyclopropyl-3-fluorophenyl)-(1-methyl-2-oxo-3H-benzimidazol-4-yl)methyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175878182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).