(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide

C25H27F2N5O2 — CID 165138833

IUPAC(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)nc1F
InChIInChI=1S/C25H27F2N5O2/c1-16(2)19-9-10-20(29-24(19)27)23(17-7-4-3-5-8-17)30-25(34)21-13-18(26)14-32(21)22(33)15-31-12-6-11-28-31/h3-12,16,18,21,23H,13-15H2,1-2H3,(H,30,34)/t18-,21+,23+/m1/s1
InChIKeyGRBIMBAEJPYSOO-JZWVFAODSA-N
MW467.52 g/mol
LogP3.39
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165138833) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165138833
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)nc1F
InChIInChI=1S/C25H27F2N5O2/c1-16(2)19-9-10-20(29-24(19)27)23(17-7-4-3-5-8-17)30-25(34)21-13-18(26)14-32(21)22(33)15-31-12-6-11-28-31/h3-12,16,18,21,23H,13-15H2,1-2H3,(H,30,34)/t18-,21+,23+/m1/s1
InChIKeyGRBIMBAEJPYSOO-JZWVFAODSA-N
XLogP3.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide (CID 165138833) is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is GRBIMBAEJPYSOO-JZWVFAODSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-16(2)19-9-10-20(29-24(19)27)23(17-7-4-3-5-8-17)30-25(34)21-13-18(26)14-32(21)22(33)15-31-12-6-11-28-31/h3-12,16,18,21,23H,13-15H2,1-2H3,(H,30,34)/t18-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.39, 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)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).