13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H26ClF2N7O2 — CID 123448750

IUPAC13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H26ClF2N7O2/c1-16-5-3-8-24(17-6-4-7-18(9-17)27-23(36-28(16)41)14-35-39(27)29(31)32)38-15-33-22(12-25(38)40)21-11-20(30)10-19-13-34-37(2)26(19)21/h4,6-7,9-16,24,29H,3,5,8H2,1-2H3,(H,36,41)
InChIKeyFGMNYBQEWLXGRK-UHFFFAOYSA-N
MW578.02 g/mol
LogP6.06
Rot. Bonds3

About 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 123448750) has the molecular formula C29H26ClF2N7O2 and a molecular weight of 578.02 g/mol. Its IUPAC name is 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID123448750
Molecular FormulaC29H26ClF2N7O2
Molecular Weight578.02 g/mol
Exact Mass577.18
IUPAC Name13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C29H26ClF2N7O2/c1-16-5-3-8-24(17-6-4-7-18(9-17)27-23(36-28(16)41)14-35-39(27)29(31)32)38-15-33-22(12-25(38)40)21-11-20(30)10-19-13-34-37(2)26(19)21/h4,6-7,9-16,24,29H,3,5,8H2,1-2H3,(H,36,41)
InChIKeyFGMNYBQEWLXGRK-UHFFFAOYSA-N
XLogP6.06
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 123448750) is 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cccc(c2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is FGMNYBQEWLXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O2/c1-16-5-3-8-24(17-6-4-7-18(9-17)27-23(36-28(16)41)14-35-39(27)29(31)32)38-15-33-22(12-25(38)40)21-11-20(30)10-19-13-34-37(2)26(19)21/h4,6-7,9-16,24,29H,3,5,8H2,1-2H3,(H,36,41).
What are the key properties of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 578.02 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 123448750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).