(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C31H27ClF3N9O2 — CID 118277413

IUPAC(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C5CC5)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C31H27ClF3N9O2/c1-16-3-2-4-24(20-11-18(9-10-36-20)29-22(39-30(16)46)13-38-44(29)31(34)35)42-15-37-21(12-26(42)45)27-25(8-7-19(32)28(27)33)43-14-23(40-41-43)17-5-6-17/h7-17,24,31H,2-6H2,1H3,(H,39,46)/t16-,24+/m1/s1
InChIKeyBZHLPOAUYWSAFS-GYCJOSAFSA-N
MW650.07 g/mol
LogP6.16
Rot. Bonds5

About (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277413) has the molecular formula C31H27ClF3N9O2 and a molecular weight of 650.07 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277413
Molecular FormulaC31H27ClF3N9O2
Molecular Weight650.07 g/mol
Exact Mass649.19
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C5CC5)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C31H27ClF3N9O2/c1-16-3-2-4-24(20-11-18(9-10-36-20)29-22(39-30(16)46)13-38-44(29)31(34)35)42-15-37-21(12-26(42)45)27-25(8-7-19(32)28(27)33)43-14-23(40-41-43)17-5-6-17/h7-17,24,31H,2-6H2,1H3,(H,39,46)/t16-,24+/m1/s1
InChIKeyBZHLPOAUYWSAFS-GYCJOSAFSA-N
XLogP6.16
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.07
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[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 (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277413) is (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C5CC5)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is BZHLPOAUYWSAFS-GYCJOSAFSA-N. The full InChI is InChI=1S/C31H27ClF3N9O2/c1-16-3-2-4-24(20-11-18(9-10-36-20)29-22(39-30(16)46)13-38-44(29)31(34)35)42-15-37-21(12-26(42)45)27-25(8-7-19(32)28(27)33)43-14-23(40-41-43)17-5-6-17/h7-17,24,31H,2-6H2,1H3,(H,39,46)/t16-,24+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 650.07 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 118277413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).