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

C26H23ClF3N7O2 — CID 166518007

IUPAC(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C26H23ClF3N7O2/c1-11-3-4-18(27)34-23(11)35-25(39)17-7-13-6-16(13)37(17)19(38)9-36-21-12(2)5-14(26(28,29)30)8-15(21)20-22(31)32-10-33-24(20)36/h3-5,8,10,13,16-17H,6-7,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t13-,16-,17+/m1/s1
InChIKeyCZKYBSZBVZCVRE-XYPHTWIQSA-N
MW557.96 g/mol
LogP4.48
Rot. Bonds4

About (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518007) has the molecular formula C26H23ClF3N7O2 and a molecular weight of 557.96 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-chloro-3-methyl-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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166518007
Molecular FormulaC26H23ClF3N7O2
Molecular Weight557.96 g/mol
Exact Mass557.16
IUPAC Name(1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21
InChIInChI=1S/C26H23ClF3N7O2/c1-11-3-4-18(27)34-23(11)35-25(39)17-7-13-6-16(13)37(17)19(38)9-36-21-12(2)5-14(26(28,29)30)8-15(21)20-22(31)32-10-33-24(20)36/h3-5,8,10,13,16-17H,6-7,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t13-,16-,17+/m1/s1
InChIKeyCZKYBSZBVZCVRE-XYPHTWIQSA-N
XLogP4.48
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.96
LogP ≤ 54.48
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-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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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-chloro-3-methyl-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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518007) is (1R,3S,5R)-2-[2-[4-amino-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-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-chloro-3-methyl-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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(Cl)nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1c2ncnc(N)c2c2cc(C(F)(F)F)cc(C)c21.
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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CZKYBSZBVZCVRE-XYPHTWIQSA-N. The full InChI is InChI=1S/C26H23ClF3N7O2/c1-11-3-4-18(27)34-23(11)35-25(39)17-7-13-6-16(13)37(17)19(38)9-36-21-12(2)5-14(26(28,29)30)8-15(21)20-22(31)32-10-33-24(20)36/h3-5,8,10,13,16-17H,6-7,9H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t13-,16-,17+/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-chloro-3-methyl-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-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 4.48, 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-8-methyl-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetyl]-N-(6-chloro-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).