4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C28H30F4N6O2 — CID 171531272

About 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531272) has the molecular formula C28H30F4N6O2 and a molecular weight of 558.58 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 171531272
• Molecular Formula: C28H30F4N6O2
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.24
• IUPAC Name: 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2/C=C/C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C28H30F4N6O2/c1-33-27(39)18-9-10-23(25(16-18)40-3)34-14-5-6-21-19(11-13-28(30,31)32)24-7-4-8-26(38(24)36-21)35-22-12-15-37(2)17-20(22)29/h4,7-11,13,16,20,22,34-35H,12,14-15,17H2,1-3H3,(H,33,39)/b13-11+/t20-,22+/m0/s1
• InChIKey: KKPSLQQMSMGHSO-AZVDTTTQSA-N
• XLogP: 4.20
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531272) is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2/C=C/C(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The InChIKey is KKPSLQQMSMGHSO-AZVDTTTQSA-N. The full InChI is InChI=1S/C28H30F4N6O2/c1-33-27(39)18-9-10-23(25(16-18)40-3)34-14-5-6-21-19(11-13-28(30,31)32)24-7-4-8-26(38(24)36-21)35-22-12-15-37(2)17-20(22)29/h4,7-11,13,16,20,22,34-35H,12,14-15,17H2,1-3H3,(H,33,39)/b13-11+/t20-,22+/m0/s1.

What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 558.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).