(9R,13S)-13-[4-(6-chloro-1H-indazol-4-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

C27H23ClF2N8O2 — CID 118277579

IUPAC(9R,13S)-13-[4-(6-chloro-1H-indazol-4-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)cc4[nH]ncc34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C27H23ClF2N8O2/c1-14-3-2-4-23(21-7-15(5-6-31-21)25-22(35-26(14)40)12-34-38(25)27(29)30)37-13-32-19(10-24(37)39)17-8-16(28)9-20-18(17)11-33-36-20/h5-14,23,27H,2-4H2,1H3,(H,33,36)(H,35,40)/t14-,23+/m1/s1
InChIKeyOTDSPNBSPQYYJU-FATZIPQQSA-N
MW564.98 g/mol
LogP5.44
Rot. Bonds3

About (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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 118277579) has the molecular formula C27H23ClF2N8O2 and a molecular weight of 564.98 g/mol. Its IUPAC name is (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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 CID118277579
Molecular FormulaC27H23ClF2N8O2
Molecular Weight564.98 g/mol
Exact Mass564.16
IUPAC Name(9R,13S)-13-[4-(6-chloro-1H-indazol-4-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)cc4[nH]ncc34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C27H23ClF2N8O2/c1-14-3-2-4-23(21-7-15(5-6-31-21)25-22(35-26(14)40)12-34-38(25)27(29)30)37-13-32-19(10-24(37)39)17-8-16(28)9-20-18(17)11-33-36-20/h5-14,23,27H,2-4H2,1H3,(H,33,36)(H,35,40)/t14-,23+/m1/s1
InChIKeyOTDSPNBSPQYYJU-FATZIPQQSA-N
XLogP5.44
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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 118277579) is (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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)cc4[nH]ncc34)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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 OTDSPNBSPQYYJU-FATZIPQQSA-N. The full InChI is InChI=1S/C27H23ClF2N8O2/c1-14-3-2-4-23(21-7-15(5-6-31-21)25-22(35-26(14)40)12-34-38(25)27(29)30)37-13-32-19(10-24(37)39)17-8-16(28)9-20-18(17)11-33-36-20/h5-14,23,27H,2-4H2,1H3,(H,33,36)(H,35,40)/t14-,23+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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-(6-chloro-1H-indazol-4-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 564.98 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(6-chloro-1H-indazol-4-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 118277579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).