2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile

C30H27ClF3N7O2 — CID 126506672

IUPAC2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@@H](CC#N)NC1=O
InChIInChI=1S/C30H27ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,12,14-18,22,25H,2,4,7,10,13H2,1H3,(H,37,43)/t18-,22-,25+/m1/s1
InChIKeyHTIKEDSMXOPHTR-KPCPBYSCSA-N
MW610.04 g/mol
LogP5.51
Rot. Bonds4

About 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile

2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile (PubChem CID 126506672) has the molecular formula C30H27ClF3N7O2 and a molecular weight of 610.04 g/mol. Its IUPAC name is 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
PubChem CID126506672
Molecular FormulaC30H27ClF3N7O2
Molecular Weight610.04 g/mol
Exact Mass609.19
IUPAC Name2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@@H](CC#N)NC1=O
InChIInChI=1S/C30H27ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,12,14-18,22,25H,2,4,7,10,13H2,1H3,(H,37,43)/t18-,22-,25+/m1/s1
InChIKeyHTIKEDSMXOPHTR-KPCPBYSCSA-N
XLogP5.51
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile?
The IUPAC name of 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile (CID 126506672) is 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@@H](CC#N)NC1=O.
What is the InChIKey of 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile?
The InChIKey is HTIKEDSMXOPHTR-KPCPBYSCSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,12,14-18,22,25H,2,4,7,10,13H2,1H3,(H,37,43)/t18-,22-,25+/m1/s1.
What are the key properties of 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile?
2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile has a molecular weight of 610.04 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile is sourced from PubChem (CID 126506672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).