(9R,13S)-13-[4-(5-chloro-1-ethylindazol-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

C29H27ClF2N8O2 — CID 118277219

IUPAC(9R,13S)-13-[4-(5-chloro-1-ethylindazol-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
SMILESCCn1ncc2cc(Cl)cc(-c3cc(=O)n([C@H]4CCC[C@@H](C)C(=O)Nc5cnn(C(F)F)c5-c5ccnc4c5)cn3)c21
InChIInChI=1S/C29H27ClF2N8O2/c1-3-39-26-18(13-35-39)9-19(30)11-20(26)21-12-25(41)38(15-34-21)24-6-4-5-16(2)28(42)37-23-14-36-40(29(31)32)27(23)17-7-8-33-22(24)10-17/h7-16,24,29H,3-6H2,1-2H3,(H,37,42)/t16-,24+/m1/s1
InChIKeyPREZLWRDJBSEFS-GYCJOSAFSA-N
MW593.04 g/mol
LogP5.93
Rot. Bonds4

About (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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 118277219) has the molecular formula C29H27ClF2N8O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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 CID118277219
Molecular FormulaC29H27ClF2N8O2
Molecular Weight593.04 g/mol
Exact Mass592.19
IUPAC Name(9R,13S)-13-[4-(5-chloro-1-ethylindazol-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
SMILESCCn1ncc2cc(Cl)cc(-c3cc(=O)n([C@H]4CCC[C@@H](C)C(=O)Nc5cnn(C(F)F)c5-c5ccnc4c5)cn3)c21
InChIInChI=1S/C29H27ClF2N8O2/c1-3-39-26-18(13-35-39)9-19(30)11-20(26)21-12-25(41)38(15-34-21)24-6-4-5-16(2)28(42)37-23-14-36-40(29(31)32)27(23)17-7-8-33-22(24)10-17/h7-16,24,29H,3-6H2,1-2H3,(H,37,42)/t16-,24+/m1/s1
InChIKeyPREZLWRDJBSEFS-GYCJOSAFSA-N
XLogP5.93
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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 118277219) is (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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 CCn1ncc2cc(Cl)cc(-c3cc(=O)n([C@H]4CCC[C@@H](C)C(=O)Nc5cnn(C(F)F)c5-c5ccnc4c5)cn3)c21.
What is the InChIKey of (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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 PREZLWRDJBSEFS-GYCJOSAFSA-N. The full InChI is InChI=1S/C29H27ClF2N8O2/c1-3-39-26-18(13-35-39)9-19(30)11-20(26)21-12-25(41)38(15-34-21)24-6-4-5-16(2)28(42)37-23-14-36-40(29(31)32)27(23)17-7-8-33-22(24)10-17/h7-16,24,29H,3-6H2,1-2H3,(H,37,42)/t16-,24+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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-(5-chloro-1-ethylindazol-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 593.04 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(5-chloro-1-ethylindazol-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 118277219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).