2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide

C30H40FN7O — CID 138686227

IUPAC2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)C1CCC(c2nc3c(C(C)C)c(-c4cn5ncnc5c(C)c4C)[nH]c3cc2F)CC1
InChIInChI=1S/C30H40FN7O/c1-8-37(15-25(39)36(6)7)21-11-9-20(10-12-21)27-23(31)13-24-29(35-27)26(17(2)3)28(34-24)22-14-38-30(32-16-33-38)19(5)18(22)4/h13-14,16-17,20-21,34H,8-12,15H2,1-7H3
InChIKeyITGDOSAYRUCEOC-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.59
Rot. Bonds7

About 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide

2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide (PubChem CID 138686227) has the molecular formula C30H40FN7O and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide
PubChem CID138686227
Molecular FormulaC30H40FN7O
Molecular Weight533.70 g/mol
Exact Mass533.33
IUPAC Name2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)C1CCC(c2nc3c(C(C)C)c(-c4cn5ncnc5c(C)c4C)[nH]c3cc2F)CC1
InChIInChI=1S/C30H40FN7O/c1-8-37(15-25(39)36(6)7)21-11-9-20(10-12-21)27-23(31)13-24-29(35-27)26(17(2)3)28(34-24)22-14-38-30(32-16-33-38)19(5)18(22)4/h13-14,16-17,20-21,34H,8-12,15H2,1-7H3
InChIKeyITGDOSAYRUCEOC-UHFFFAOYSA-N
XLogP5.59
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide (CID 138686227) is 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)C1CCC(c2nc3c(C(C)C)c(-c4cn5ncnc5c(C)c4C)[nH]c3cc2F)CC1.
What is the InChIKey of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide?
The InChIKey is ITGDOSAYRUCEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O/c1-8-37(15-25(39)36(6)7)21-11-9-20(10-12-21)27-23(31)13-24-29(35-27)26(17(2)3)28(34-24)22-14-38-30(32-16-33-38)19(5)18(22)4/h13-14,16-17,20-21,34H,8-12,15H2,1-7H3.
What are the key properties of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide?
2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide has a molecular weight of 533.70 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-fluoro-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 138686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).