N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine

C26H32F2N6O — CID 138686403

IUPACN-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3cc(C)c(C4CCC(NCC(F)F)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32F2N6O/c1-14(2)22-24(17-10-20(35-4)26-30-13-31-34(26)12-17)32-19-9-15(3)23(33-25(19)22)16-5-7-18(8-6-16)29-11-21(27)28/h9-10,12-14,16,18,21,29,32H,5-8,11H2,1-4H3
InChIKeyXCAKZJMZKINUAY-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.59
Rot. Bonds7

About N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine

N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine (PubChem CID 138686403) has the molecular formula C26H32F2N6O and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
PubChem CID138686403
Molecular FormulaC26H32F2N6O
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC NameN-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCOc1cc(-c2[nH]c3cc(C)c(C4CCC(NCC(F)F)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32F2N6O/c1-14(2)22-24(17-10-20(35-4)26-30-13-31-34(26)12-17)32-19-9-15(3)23(33-25(19)22)16-5-7-18(8-6-16)29-11-21(27)28/h9-10,12-14,16,18,21,29,32H,5-8,11H2,1-4H3
InChIKeyXCAKZJMZKINUAY-UHFFFAOYSA-N
XLogP5.59
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine (CID 138686403) is N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine is COc1cc(-c2[nH]c3cc(C)c(C4CCC(NCC(F)F)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The InChIKey is XCAKZJMZKINUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O/c1-14(2)22-24(17-10-20(35-4)26-30-13-31-34(26)12-17)32-19-9-15(3)23(33-25(19)22)16-5-7-18(8-6-16)29-11-21(27)28/h9-10,12-14,16,18,21,29,32H,5-8,11H2,1-4H3.
What are the key properties of N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine has a molecular weight of 482.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 138686403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).