(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H21ClF3N7O2 — CID 166518048

IUPAC(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H](C(=O)Nc3cccc(Cl)n3)N(C(=O)Cn3c4ccc(C(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2
InChIInChI=1S/C25H21ClF3N7O2/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/s1
InChIKeyNKYZJJIVLOUTRG-DXMSMQRWSA-N
MW543.94 g/mol
LogP4.25
Rot. Bonds4

About (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518048) has the molecular formula C25H21ClF3N7O2 and a molecular weight of 543.94 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518048
Molecular FormulaC25H21ClF3N7O2
Molecular Weight543.94 g/mol
Exact Mass543.14
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H](C(=O)Nc3cccc(Cl)n3)N(C(=O)Cn3c4ccc(C(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2
InChIInChI=1S/C25H21ClF3N7O2/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/s1
InChIKeyNKYZJJIVLOUTRG-DXMSMQRWSA-N
XLogP4.25
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.94
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]pentanamide
CID 135156229
US9796741, cmp No. 137
CID 118323536
US9796741, cmp No. 134
CID 118323643
US9796741, cmp No. 164
CID 118323701
(2S,4R)-1-(2-(1-acetyl-6-(2-methylpyrimidin-5-yl)-1H-indol-3-yl)acetyl)-N-(2''''-chloro-2-fluoro-[1,1''''-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623085
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(3-(3-chloropyridin-4-yl)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643193
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643199
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(6-(trifluoromethyl) pyridin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643253
US11084800, Cpd No. 465
CID 135318119
US11084800, Cpd No. 36
CID 135318527
US11084800, Cpd No. 459
CID 146435654
US11053253, Cmp No. T-133
CID 153306691

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518048) is (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12C[C@@H](C(=O)Nc3cccc(Cl)n3)N(C(=O)Cn3c4ccc(C(F)(F)F)cc4c4c(N)ncnc43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NKYZJJIVLOUTRG-DXMSMQRWSA-N. The full InChI is InChI=1S/C25H21ClF3N7O2/c1-24-8-15(23(38)34-18-4-2-3-17(26)33-18)36(16(24)9-24)19(37)10-35-14-6-5-12(25(27,28)29)7-13(14)20-21(30)31-11-32-22(20)35/h2-7,11,15-16H,8-10H2,1H3,(H2,30,31,32)(H,33,34,38)/t15-,16+,24-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 543.94 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).