N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C24H18ClF4N7O — CID 163281383

About N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281383) has the molecular formula C24H18ClF4N7O and a molecular weight of 531.90 g/mol. Its IUPAC name is N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163281383
• Molecular Formula: C24H18ClF4N7O
• Molecular Weight: 531.90 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2cc(F)cc(C(F)F)c2)c1
• InChI: InChI=1S/C24H18ClF4N7O/c1-3-20(37)31-15-4-5-17(27)18(9-15)32-23-16(12-6-13(22(28)29)8-14(26)7-12)10-30-24(34-23)33-19-11-36(2)35-21(19)25/h3-11,22H,1H2,2H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: WQNBPNNJJBGFQX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.90
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281383) is N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2cc(F)cc(C(F)F)c2)c1.

What is the InChIKey of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The InChIKey is WQNBPNNJJBGFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N7O/c1-3-20(37)31-15-4-5-17(27)18(9-15)32-23-16(12-6-13(22(28)29)8-14(26)7-12)10-30-24(34-23)33-19-11-36(2)35-21(19)25/h3-11,22H,1H2,2H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 531.90 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).