(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C25H29FN6O2 — CID 167188101

IUPAC(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H29FN6O2/c1-16(2)18-9-11-20(12-10-18)24(19-7-5-4-6-8-19)27-25(34)22-13-21(26)14-31(22)23(33)15-32-17(3)28-29-30-32/h4-12,16,21-22,24H,13-15H2,1-3H3,(H,27,34)/t21-,22+,24+/m1/s1
InChIKeyYONVHCRFLDNCAH-GPXNEJASSA-N
MW464.55 g/mol
LogP2.95
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188101) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188101
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C25H29FN6O2/c1-16(2)18-9-11-20(12-10-18)24(19-7-5-4-6-8-19)27-25(34)22-13-21(26)14-31(22)23(33)15-32-17(3)28-29-30-32/h4-12,16,21-22,24H,13-15H2,1-3H3,(H,27,34)/t21-,22+,24+/m1/s1
InChIKeyYONVHCRFLDNCAH-GPXNEJASSA-N
XLogP2.95
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]phenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 16102922
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165138310
(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)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138674
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139063
(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-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139185
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139393
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139495
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139614
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139651
(2S,4R)-4-fluoro-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139730

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188101) is (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1nnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YONVHCRFLDNCAH-GPXNEJASSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-16(2)18-9-11-20(12-10-18)24(19-7-5-4-6-8-19)27-25(34)22-13-21(26)14-31(22)23(33)15-32-17(3)28-29-30-32/h4-12,16,21-22,24H,13-15H2,1-3H3,(H,27,34)/t21-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-methyltetrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).