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

C29H30ClF3N6O3 — CID 126537091

IUPAC(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3N3C=C(C(F)(F)F)NN3)cc2=O)c2cccc(c2)C[C@H](CO)NC1=O
InChIInChI=1S/C29H30ClF3N6O3/c1-17-4-2-7-24(19-6-3-5-18(10-19)11-21(15-40)35-28(17)42)38-16-34-23(13-27(38)41)22-12-20(30)8-9-25(22)39-14-26(36-37-39)29(31,32)33/h3,5-6,8-10,12-14,16-17,21,24,36-37,40H,2,4,7,11,15H2,1H3,(H,35,42)/t17-,21-,24+/m1/s1
InChIKeyGWAWYPXWXQMVPF-JKHABCDFSA-N
MW603.05 g/mol
LogP4.23
Rot. Bonds4

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

(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (PubChem CID 126537091) has the molecular formula C29H30ClF3N6O3 and a molecular weight of 603.05 g/mol. Its IUPAC name is (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
PubChem CID126537091
Molecular FormulaC29H30ClF3N6O3
Molecular Weight603.05 g/mol
Exact Mass602.20
IUPAC Name(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3N3C=C(C(F)(F)F)NN3)cc2=O)c2cccc(c2)C[C@H](CO)NC1=O
InChIInChI=1S/C29H30ClF3N6O3/c1-17-4-2-7-24(19-6-3-5-18(10-19)11-21(15-40)35-28(17)42)38-16-34-23(13-27(38)41)22-12-20(30)8-9-25(22)39-14-26(36-37-39)29(31,32)33/h3,5-6,8-10,12-14,16-17,21,24,36-37,40H,2,4,7,11,15H2,1H3,(H,35,42)/t17-,21-,24+/m1/s1
InChIKeyGWAWYPXWXQMVPF-JKHABCDFSA-N
XLogP4.23
TPSA111.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.05
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(3R,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]ethyl-methylcarbamic acid
CID 146479195
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
CID 126537116
(6R,10S)-10-amino-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 126537668
tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545950
(9R,13S)-13-[4-[5-chloro-2-(4-cyclopropyltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195523
13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(triaminomethyl)-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123383104
N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide
CID 126545755
(10R,14S)-3-chloro-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 118277397
14-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-5,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 167039089
(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195520
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-5,8,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118277143
tert-butyl (7S,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3,8-dioxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545645

Frequently Asked Questions

What is the IUPAC name of (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (CID 126537091) is (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-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)ccc3N3C=C(C(F)(F)F)NN3)cc2=O)c2cccc(c2)C[C@H](CO)NC1=O.
What is the InChIKey of (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is GWAWYPXWXQMVPF-JKHABCDFSA-N. The full InChI is InChI=1S/C29H30ClF3N6O3/c1-17-4-2-7-24(19-6-3-5-18(10-19)11-21(15-40)35-28(17)42)38-16-34-23(13-27(38)41)22-12-20(30)8-9-25(22)39-14-26(36-37-39)29(31,32)33/h3,5-6,8-10,12-14,16-17,21,24,36-37,40H,2,4,7,11,15H2,1H3,(H,35,42)/t17-,21-,24+/m1/s1.
What are the key properties of (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 603.05 g/mol, XLogP of 4.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 126537091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).