(2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C27H29F4N5O2 — CID 165139404

About (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139404) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139404
• Molecular Formula: C27H29F4N5O2
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(F)F)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1
• InChI: InChI=1S/C27H29F4N5O2/c1-15(2)19-9-10-20(32-26(19)31)24(17-7-5-4-6-8-17)33-27(38)22-12-18(28)13-35(22)23(37)14-36-21(25(29)30)11-16(3)34-36/h4-11,15,18,22,24-25H,12-14H2,1-3H3,(H,33,38)/t18-,22+,24+/m1/s1
• InChIKey: BAPWBMSASBKTIV-OUOWLKGYSA-N
• XLogP: 4.63
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139404) is (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-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)-3-methylpyrazol-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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is Cc1cc(C(F)F)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1.

What is the InChIKey of (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The InChIKey is BAPWBMSASBKTIV-OUOWLKGYSA-N. The full InChI is InChI=1S/C27H29F4N5O2/c1-15(2)19-9-10-20(32-26(19)31)24(17-7-5-4-6-8-17)33-27(38)22-12-18(28)13-35(22)23(37)14-36-21(25(29)30)11-16(3)34-36/h4-11,15,18,22,24-25H,12-14H2,1-3H3,(H,33,38)/t18-,22+,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[5-(difluoromethyl)-3-methylpyrazol-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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 4.63, 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)-3-methylpyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).