(9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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

C31H30ClF2N7O2 — CID 118286051

IUPAC(9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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(c3cc(Cl)ccc3-c3cnn(C(F)F)c3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H30ClF2N7O2/c1-18-4-3-5-27(25-12-20(8-10-35-25)29-26(38-30(18)43)16-36-39(29)2)40-11-9-19(13-28(40)42)24-14-22(32)6-7-23(24)21-15-37-41(17-21)31(33)34/h6-8,10,12-18,27,31H,3-5,9,11H2,1-2H3,(H,38,43)/t18-,27+/m1/s1
InChIKeyLCBKFKZYSSCZFU-CLYVBNDRSA-N
MW606.08 g/mol
LogP6.51
Rot. Bonds4

About (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 118286051) has the molecular formula C31H30ClF2N7O2 and a molecular weight of 606.08 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 CID118286051
Molecular FormulaC31H30ClF2N7O2
Molecular Weight606.08 g/mol
Exact Mass605.21
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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(c3cc(Cl)ccc3-c3cnn(C(F)F)c3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C31H30ClF2N7O2/c1-18-4-3-5-27(25-12-20(8-10-35-25)29-26(38-30(18)43)16-36-39(29)2)40-11-9-19(13-28(40)42)24-14-22(32)6-7-23(24)21-15-37-41(17-21)31(33)34/h6-8,10,12-18,27,31H,3-5,9,11H2,1-2H3,(H,38,43)/t18-,27+/m1/s1
InChIKeyLCBKFKZYSSCZFU-CLYVBNDRSA-N
XLogP6.51
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 118286051) is (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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(c3cc(Cl)ccc3-c3cnn(C(F)F)c3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 LCBKFKZYSSCZFU-CLYVBNDRSA-N. The full InChI is InChI=1S/C31H30ClF2N7O2/c1-18-4-3-5-27(25-12-20(8-10-35-25)29-26(38-30(18)43)16-36-39(29)2)40-11-9-19(13-28(40)42)24-14-22(32)6-7-23(24)21-15-37-41(17-21)31(33)34/h6-8,10,12-18,27,31H,3-5,9,11H2,1-2H3,(H,38,43)/t18-,27+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 606.08 g/mol, XLogP of 6.51, 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-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 118286051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).