(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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

C28H25Cl2F2N9O2 — CID 167038889

IUPAC(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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(C3C=C(Cl)C=CC3n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H25Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,18,22-23,28H,2-4H2,1H3,(H,36,43)/t15-,18?,22?,23+/m0/s1
InChIKeyLFXKPYNOWOGJBN-FBYVQFEOSA-N
MW628.47 g/mol
LogP5.51
Rot. Bonds4

About (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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

(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 167038889) has the molecular formula C28H25Cl2F2N9O2 and a molecular weight of 628.47 g/mol. Its IUPAC name is (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 CID167038889
Molecular FormulaC28H25Cl2F2N9O2
Molecular Weight628.47 g/mol
Exact Mass627.15
IUPAC Name(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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(C3C=C(Cl)C=CC3n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C28H25Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,18,22-23,28H,2-4H2,1H3,(H,36,43)/t15-,18?,22?,23+/m0/s1
InChIKeyLFXKPYNOWOGJBN-FBYVQFEOSA-N
XLogP5.51
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 167038889) is (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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(C3C=C(Cl)C=CC3n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 LFXKPYNOWOGJBN-FBYVQFEOSA-N. The full InChI is InChI=1S/C28H25Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,18,22-23,28H,2-4H2,1H3,(H,36,43)/t15-,18?,22?,23+/m0/s1.
What are the key properties of (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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?
(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 628.47 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-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 167038889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).