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

C26H27F4N5O2 — CID 165140618

IUPAC(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nccc2C(F)F)c2ccccc2)nc1F
InChIInChI=1S/C26H27F4N5O2/c1-15(2)18-8-9-19(32-25(18)30)23(16-6-4-3-5-7-16)33-26(37)21-12-17(27)13-34(21)22(36)14-35-20(24(28)29)10-11-31-35/h3-11,15,17,21,23-24H,12-14H2,1-2H3,(H,33,37)/t17-,21+,23+/m1/s1
InChIKeyJQFIOXJEIMCNNR-FHZYATBESA-N
MW517.53 g/mol
LogP4.32
Rot. Bonds8

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

(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165140618) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165140618
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC Name(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nccc2C(F)F)c2ccccc2)nc1F
InChIInChI=1S/C26H27F4N5O2/c1-15(2)18-8-9-19(32-25(18)30)23(16-6-4-3-5-7-16)33-26(37)21-12-17(27)13-34(21)22(36)14-35-20(24(28)29)10-11-31-35/h3-11,15,17,21,23-24H,12-14H2,1-2H3,(H,33,37)/t17-,21+,23+/m1/s1
InChIKeyJQFIOXJEIMCNNR-FHZYATBESA-N
XLogP4.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.32
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)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165140618) is (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nccc2C(F)F)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is JQFIOXJEIMCNNR-FHZYATBESA-N. The full InChI is InChI=1S/C26H27F4N5O2/c1-15(2)18-8-9-19(32-25(18)30)23(16-6-4-3-5-7-16)33-26(37)21-12-17(27)13-34(21)22(36)14-35-20(24(28)29)10-11-31-35/h3-11,15,17,21,23-24H,12-14H2,1-2H3,(H,33,37)/t17-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).