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

C26H29F2N5O2 — CID 170397550

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)C2C=NN=N2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,22-24H,12,14H2,1-3H3,(H,30,34)/t16?,19-,22?,23+,24+/m1/s1
InChIKeyMJEJIXVZHQXRSP-OTVHSPMNSA-N
MW481.55 g/mol
LogP4.55
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 170397550) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID170397550
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)C2C=NN=N2)c2ccccc2)cc1F
InChIInChI=1S/C26H29F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,22-24H,12,14H2,1-3H3,(H,30,34)/t16?,19-,22?,23+,24+/m1/s1
InChIKeyMJEJIXVZHQXRSP-OTVHSPMNSA-N
XLogP4.55
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140057
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-(1,3,4-oxadiazol-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 165140309
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140346
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097415
[(Z)-4-[(2S,4R)-4-fluoro-2-[[(3-fluoro-4-propan-2-ylphenyl)-(5-fluoro-3-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-hydrazinyl-4-oxobut-1-enyl]azanium
CID 171097552
(2S,4R)-4-fluoro-1-(2-imidazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139519
4-fluoro-1-[2-(4-methylpyrazol-1-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139912
(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-(benzimidazol-1-yl)propanoyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139477
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide (CID 170397550) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)C2C=NN=N2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MJEJIXVZHQXRSP-OTVHSPMNSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,22-24H,12,14H2,1-3H3,(H,30,34)/t16?,19-,22?,23+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170397550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).