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

C30H31ClF3N7O2 — CID 135279679

IUPAC(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCN)NC1=O
InChIInChI=1S/C30H31ClF3N7O2/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,2,4,7,10-11,13,35H2,1H3,(H,37,43)/t18-,22+,25+/m1/s1
InChIKeyDETHQOOZAYTISB-MOADCYBESA-N
MW614.07 g/mol
LogP4.95
Rot. Bonds5

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

(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (PubChem CID 135279679) has the molecular formula C30H31ClF3N7O2 and a molecular weight of 614.07 g/mol. Its IUPAC name is (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
PubChem CID135279679
Molecular FormulaC30H31ClF3N7O2
Molecular Weight614.07 g/mol
Exact Mass613.22
IUPAC Name(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCN)NC1=O
InChIInChI=1S/C30H31ClF3N7O2/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,2,4,7,10-11,13,35H2,1H3,(H,37,43)/t18-,22+,25+/m1/s1
InChIKeyDETHQOOZAYTISB-MOADCYBESA-N
XLogP4.95
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.07
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (CID 135279679) is (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCN)NC1=O.
What is the InChIKey of (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is DETHQOOZAYTISB-MOADCYBESA-N. The full InChI is InChI=1S/C30H31ClF3N7O2/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,2,4,7,10-11,13,35H2,1H3,(H,37,43)/t18-,22+,25+/m1/s1.
What are the key properties of (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 614.07 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 135279679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).