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

C31H29ClF3N7O2 — CID 118286064

IUPAC(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H29ClF3N7O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44)/t17-,25+/m1/s1
InChIKeyRWSFQYYBMJNULH-NSYGIPOTSA-N
MW624.07 g/mol
LogP6.65
Rot. Bonds4

About (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118286064) has the molecular formula C31H29ClF3N7O2 and a molecular weight of 624.07 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118286064
Molecular FormulaC31H29ClF3N7O2
Molecular Weight624.07 g/mol
Exact Mass623.20
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H29ClF3N7O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44)/t17-,25+/m1/s1
InChIKeyRWSFQYYBMJNULH-NSYGIPOTSA-N
XLogP6.65
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.07
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118286064) is (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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](N2CCC(c3c(-c4cnn(C(F)F)c4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is RWSFQYYBMJNULH-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H29ClF3N7O2/c1-17-4-3-5-25(23-12-19(8-10-36-23)29-24(39-30(17)44)15-37-40(29)2)41-11-9-18(13-26(41)43)27-21(6-7-22(32)28(27)33)20-14-38-42(16-20)31(34)35/h6-8,10,12-17,25,31H,3-5,9,11H2,1-2H3,(H,39,44)/t17-,25+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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 624.07 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[3-chloro-6-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-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 118286064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).