(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H22F5N7O3 — CID 166517754

IUPAC(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)F)n3)c12
InChIInChI=1S/C26H22F5N7O3/c1-11-5-13(26(29,30)31)8-14-20-22(32)33-10-34-23(20)37(21(11)14)9-19(39)38-15-6-12(15)7-16(38)24(40)36-17-3-2-4-18(35-17)41-25(27)28/h2-5,8,10,12,15-16,25H,6-7,9H2,1H3,(H2,32,33,34)(H,35,36,40)/t12-,15-,16+/m1/s1
InChIKeySLNMJLXZVGPYHQ-WQVCFCJDSA-N
MW575.50 g/mol
LogP4.12
Rot. Bonds6

About (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517754) has the molecular formula C26H22F5N7O3 and a molecular weight of 575.50 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166517754
Molecular FormulaC26H22F5N7O3
Molecular Weight575.50 g/mol
Exact Mass575.17
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)F)n3)c12
InChIInChI=1S/C26H22F5N7O3/c1-11-5-13(26(29,30)31)8-14-20-22(32)33-10-34-23(20)37(21(11)14)9-19(39)38-15-6-12(15)7-16(38)24(40)36-17-3-2-4-18(35-17)41-25(27)28/h2-5,8,10,12,15-16,25H,6-7,9H2,1H3,(H2,32,33,34)(H,35,36,40)/t12-,15-,16+/m1/s1
InChIKeySLNMJLXZVGPYHQ-WQVCFCJDSA-N
XLogP4.12
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517754) is (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(C(F)(F)F)cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)F)n3)c12.
What is the InChIKey of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SLNMJLXZVGPYHQ-WQVCFCJDSA-N. The full InChI is InChI=1S/C26H22F5N7O3/c1-11-5-13(26(29,30)31)8-14-20-22(32)33-10-34-23(20)37(21(11)14)9-19(39)38-15-6-12(15)7-16(38)24(40)36-17-3-2-4-18(35-17)41-25(27)28/h2-5,8,10,12,15-16,25H,6-7,9H2,1H3,(H2,32,33,34)(H,35,36,40)/t12-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 575.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).