4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

C32H30F4N10 — CID 177367906

About 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 177367906) has the molecular formula C32H30F4N10 and a molecular weight of 630.65 g/mol. Its IUPAC name is 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

• Compound Name: 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• PubChem CID: 177367906
• Molecular Formula: C32H30F4N10
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.26
• IUPAC Name: 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
• SMILES: Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCCC#N)nc(-n2cc(-c3nc(CNCC4CC4)ccc3F)cn2)c1
• InChI: InChI=1S/C32H30F4N10/c1-45-19-40-44-31(45)25-8-6-23(32(34,35)36)14-26(25)21-12-28(39-11-3-2-10-37)43-29(13-21)46-18-22(16-41-46)30-27(33)9-7-24(42-30)17-38-15-20-4-5-20/h6-9,12-14,16,18-20,38H,2-5,11,15,17H2,1H3,(H,39,43)
• InChIKey: SSSVANLZKMSVAH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The IUPAC name of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 177367906) is 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

What is the SMILES notation for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The canonical SMILES for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCCC#N)nc(-n2cc(-c3nc(CNCC4CC4)ccc3F)cn2)c1.

What is the InChIKey of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

The InChIKey is SSSVANLZKMSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N10/c1-45-19-40-44-31(45)25-8-6-23(32(34,35)36)14-26(25)21-12-28(39-11-3-2-10-37)43-29(13-21)46-18-22(16-41-46)30-27(33)9-7-24(42-30)17-38-15-20-4-5-20/h6-9,12-14,16,18-20,38H,2-5,11,15,17H2,1H3,(H,39,43).

What are the key properties of 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?

4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 630.65 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[6-[(cyclopropylmethylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 177367906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).