(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C24H25FN6O2 — CID 165138519

IUPAC(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C24H25FN6O2/c25-18-10-21(31(14-18)22(32)11-19-13-27-30-29-19)24(33)28-23(16-4-2-1-3-5-16)20-9-8-17(12-26-20)15-6-7-15/h1-5,8-9,12-13,15,18,21,23H,6-7,10-11,14H2,(H,28,33)(H,27,29,30)/t18-,21+,23?/m1/s1
InChIKeyHFTZWCIJRNVDBO-PEKHJPOJSA-N
MW448.50 g/mol
LogP2.46
Rot. Bonds7

About (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138519) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138519
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C24H25FN6O2/c25-18-10-21(31(14-18)22(32)11-19-13-27-30-29-19)24(33)28-23(16-4-2-1-3-5-16)20-9-8-17(12-26-20)15-6-7-15/h1-5,8-9,12-13,15,18,21,23H,6-7,10-11,14H2,(H,28,33)(H,27,29,30)/t18-,21+,23?/m1/s1
InChIKeyHFTZWCIJRNVDBO-PEKHJPOJSA-N
XLogP2.46
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139769
2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
CID 155818571
(2S,11S)-11-[[(2R)-3-methyl-2-pyridin-2-ylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 44310015
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]pyridine-3-carboxamide
CID 53378704
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 3185083
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(3-methyl-butyl)-2-pyridin-3-yl-acetamide
CID 3198502
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819700
N-(2,2-diphenylethyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
CID 44819701
4-phenyl-1-[(2S,4S)-4-(4-pyridin-2-yltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71459091
(2S)-1-[(2S)-2-amino-3-[4-[1-(pyridin-4-ylmethyl)triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164812
N-[(3-fluorophenyl)methyl]-2-[1-oxo-7-(1H-pyrazol-4-yl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 72696779

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138519) is (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1.
What is the InChIKey of (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is HFTZWCIJRNVDBO-PEKHJPOJSA-N. The full InChI is InChI=1S/C24H25FN6O2/c25-18-10-21(31(14-18)22(32)11-19-13-27-30-29-19)24(33)28-23(16-4-2-1-3-5-16)20-9-8-17(12-26-20)15-6-7-15/h1-5,8-9,12-13,15,18,21,23H,6-7,10-11,14H2,(H,28,33)(H,27,29,30)/t18-,21+,23?/m1/s1.
What are the key properties of (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(5-cyclopropyl-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).