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

C23H26FN7O2 — CID 165138915

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)nc1
InChIInChI=1S/C23H26FN7O2/c1-15(2)17-8-9-19(25-11-17)22(16-6-4-3-5-7-16)27-23(33)20-10-18(24)12-31(20)21(32)13-30-14-26-28-29-30/h3-9,11,14-15,18,20,22H,10,12-13H2,1-2H3,(H,27,33)/t18-,20+,22+/m1/s1
InChIKeyGHZPVTLRKMNXJI-CBQOVEMMSA-N
MW451.51 g/mol
LogP2.04
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138915) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138915
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)nc1
InChIInChI=1S/C23H26FN7O2/c1-15(2)17-8-9-19(25-11-17)22(16-6-4-3-5-7-16)27-23(33)20-10-18(24)12-31(20)21(32)13-30-14-26-28-29-30/h3-9,11,14-15,18,20,22H,10,12-13H2,1-2H3,(H,27,33)/t18-,20+,22+/m1/s1
InChIKeyGHZPVTLRKMNXJI-CBQOVEMMSA-N
XLogP2.04
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138915) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)nc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GHZPVTLRKMNXJI-CBQOVEMMSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-15(2)17-8-9-19(25-11-17)22(16-6-4-3-5-7-16)27-23(33)20-10-18(24)12-31(20)21(32)13-30-14-26-28-29-30/h3-9,11,14-15,18,20,22H,10,12-13H2,1-2H3,(H,27,33)/t18-,20+,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).