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

C24H26F2N6O2 — CID 165138325

IUPAC(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-14(2)18-12-27-20(10-19(18)26)23(15-6-4-3-5-7-15)29-24(34)21-8-16(25)13-32(21)22(33)9-17-11-28-31-30-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,29,34)(H,28,30,31)/t16-,21+,23?/m1/s1
InChIKeyDVZOTALTHPRWFI-FJEIIGRJSA-N
MW468.51 g/mol
LogP2.85
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138325) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138325
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-14(2)18-12-27-20(10-19(18)26)23(15-6-4-3-5-7-15)29-24(34)21-8-16(25)13-32(21)22(33)9-17-11-28-31-30-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,29,34)(H,28,30,31)/t16-,21+,23?/m1/s1
InChIKeyDVZOTALTHPRWFI-FJEIIGRJSA-N
XLogP2.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.85
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-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
CID 155791938
ALP-POS-305f6ec3-14
CID 156906754
MAT-POS-f2460aef-5
CID 156907056
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138325) is (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DVZOTALTHPRWFI-FJEIIGRJSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-14(2)18-12-27-20(10-19(18)26)23(15-6-4-3-5-7-15)29-24(34)21-8-16(25)13-32(21)22(33)9-17-11-28-31-30-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,29,34)(H,28,30,31)/t16-,21+,23?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(4-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).