(9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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

C34H29ClF2N8O2 — CID 118277137

IUPAC(9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C34H29ClF2N8O2/c1-20-6-5-9-29(27-13-22(10-11-38-27)32-28(42-33(20)47)17-41-45(32)34(36)37)43-19-39-26(15-30(43)46)25-14-24(35)12-23-16-40-44(31(23)25)18-21-7-3-2-4-8-21/h2-4,7-8,10-17,19-20,29,34H,5-6,9,18H2,1H3,(H,42,47)/t20-,29+/m1/s1
InChIKeyXZKALLTVBAACKK-OLILMLBXSA-N
MW655.11 g/mol
LogP6.96
Rot. Bonds5

About (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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 118277137) has the molecular formula C34H29ClF2N8O2 and a molecular weight of 655.11 g/mol. Its IUPAC name is (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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 CID118277137
Molecular FormulaC34H29ClF2N8O2
Molecular Weight655.11 g/mol
Exact Mass654.21
IUPAC Name(9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C34H29ClF2N8O2/c1-20-6-5-9-29(27-13-22(10-11-38-27)32-28(42-33(20)47)17-41-45(32)34(36)37)43-19-39-26(15-30(43)46)25-14-24(35)12-23-16-40-44(31(23)25)18-21-7-3-2-4-8-21/h2-4,7-8,10-17,19-20,29,34H,5-6,9,18H2,1H3,(H,42,47)/t20-,29+/m1/s1
InChIKeyXZKALLTVBAACKK-OLILMLBXSA-N
XLogP6.96
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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 118277137) is (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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(-c3cc(Cl)cc4cnn(Cc5ccccc5)c34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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 XZKALLTVBAACKK-OLILMLBXSA-N. The full InChI is InChI=1S/C34H29ClF2N8O2/c1-20-6-5-9-29(27-13-22(10-11-38-27)32-28(42-33(20)47)17-41-45(32)34(36)37)43-19-39-26(15-30(43)46)25-14-24(35)12-23-16-40-44(31(23)25)18-21-7-3-2-4-8-21/h2-4,7-8,10-17,19-20,29,34H,5-6,9,18H2,1H3,(H,42,47)/t20-,29+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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-(1-benzyl-5-chloroindazol-7-yl)-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 655.11 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(1-benzyl-5-chloroindazol-7-yl)-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 118277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).