14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C31H27ClF4N6O2 — CID 167039089

About 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 167039089) has the molecular formula C31H27ClF4N6O2 and a molecular weight of 627.04 g/mol. Its IUPAC name is 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• PubChem CID: 167039089
• Molecular Formula: C31H27ClF4N6O2
• Molecular Weight: 627.04 g/mol
• Exact Mass: 626.18
• IUPAC Name: 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)C(F)(F)F)cc2=O)c2cccc(c2)-c2cc(F)ncc2NC1=O
• InChI: InChI=1S/C31H27ClF4N6O2/c1-17-4-2-7-26(19-6-3-5-18(10-19)21-12-28(33)39-14-25(21)41-30(17)44)42-16-40-24(13-29(42)43)22-11-20(32)8-9-23(22)38-15-27(37)31(34,35)36/h3,5-6,8-17,26,38H,2,4,7,37H2,1H3,(H,41,44)/b27-15-
• InChIKey: OHAWQJBXPSNGLS-DICXZTSXSA-N
• XLogP: 6.89
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The IUPAC name of 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 167039089) is 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

What is the SMILES notation for 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The canonical SMILES for 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)C(F)(F)F)cc2=O)c2cccc(c2)-c2cc(F)ncc2NC1=O.

What is the InChIKey of 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The InChIKey is OHAWQJBXPSNGLS-DICXZTSXSA-N. The full InChI is InChI=1S/C31H27ClF4N6O2/c1-17-4-2-7-26(19-6-3-5-18(10-19)21-12-28(33)39-14-25(21)41-30(17)44)42-16-40-24(13-29(42)43)22-11-20(32)8-9-23(22)38-15-27(37)31(34,35)36/h3,5-6,8-17,26,38H,2,4,7,37H2,1H3,(H,41,44)/b27-15-.

What are the key properties of 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 627.04 g/mol, XLogP of 6.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 167039089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).