14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

C31H26F6N6O2 — CID 144897684

IUPAC14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3c(N/C=C(\N)C(F)(F)F)ccc(F)c3F)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H26F6N6O2/c1-16-3-2-4-25(17-9-10-39-23(11-17)19-12-18(32)5-7-21(19)42-30(16)45)43-15-41-24(13-27(43)44)28-22(8-6-20(33)29(28)34)40-14-26(38)31(35,36)37/h5-16,25,40H,2-4,38H2,1H3,(H,42,45)/b26-14-
InChIKeyUNBSPJPTVMHHFR-WGARJPEWSA-N
MW628.58 g/mol
LogP6.51
Rot. Bonds4

About 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (PubChem CID 144897684) has the molecular formula C31H26F6N6O2 and a molecular weight of 628.58 g/mol. Its IUPAC name is 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

Molecular Properties

Compound Name14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
PubChem CID144897684
Molecular FormulaC31H26F6N6O2
Molecular Weight628.58 g/mol
Exact Mass628.20
IUPAC Name14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCC1CCCC(n2cnc(-c3c(N/C=C(\N)C(F)(F)F)ccc(F)c3F)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H26F6N6O2/c1-16-3-2-4-25(17-9-10-39-23(11-17)19-12-18(32)5-7-21(19)42-30(16)45)43-15-41-24(13-27(43)44)28-22(8-6-20(33)29(28)34)40-14-26(38)31(35,36)37/h5-16,25,40H,2-4,38H2,1H3,(H,42,45)/b26-14-
InChIKeyUNBSPJPTVMHHFR-WGARJPEWSA-N
XLogP6.51
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The IUPAC name of 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (CID 144897684) is 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.
What is the SMILES notation for 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The canonical SMILES for 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is CC1CCCC(n2cnc(-c3c(N/C=C(\N)C(F)(F)F)ccc(F)c3F)cc2=O)c2ccnc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The InChIKey is UNBSPJPTVMHHFR-WGARJPEWSA-N. The full InChI is InChI=1S/C31H26F6N6O2/c1-16-3-2-4-25(17-9-10-39-23(11-17)19-12-18(32)5-7-21(19)42-30(16)45)43-15-41-24(13-27(43)44)28-22(8-6-20(33)29(28)34)40-14-26(38)31(35,36)37/h5-16,25,40H,2-4,38H2,1H3,(H,42,45)/b26-14-.
What are the key properties of 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one has a molecular weight of 628.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[6-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-2,3-difluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is sourced from PubChem (CID 144897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).