[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

C26H31F3N6O — CID 138686828

IUPAC[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(NCCC(F)(F)F)CC3)nc12
InChIInChI=1S/C26H31F3N6O/c1-15(2)22-23(17-11-18(13-36)25-31-14-32-35(25)12-17)34-21-8-7-20(33-24(21)22)16-3-5-19(6-4-16)30-10-9-26(27,28)29/h7-8,11-12,14-16,19,30,34,36H,3-6,9-10,13H2,1-2H3
InChIKeyZZKMXFVCYRXQNR-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.46
Rot. Bonds7

About [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (PubChem CID 138686828) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

Molecular Properties

Compound Name[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
PubChem CID138686828
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
SMILESCC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(NCCC(F)(F)F)CC3)nc12
InChIInChI=1S/C26H31F3N6O/c1-15(2)22-23(17-11-18(13-36)25-31-14-32-35(25)12-17)34-21-8-7-20(33-24(21)22)16-3-5-19(6-4-16)30-10-9-26(27,28)29/h7-8,11-12,14-16,19,30,34,36H,3-6,9-10,13H2,1-2H3
InChIKeyZZKMXFVCYRXQNR-UHFFFAOYSA-N
XLogP5.46
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The IUPAC name of [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (CID 138686828) is [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.
What is the SMILES notation for [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The canonical SMILES for [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is CC(C)c1c(-c2cc(CO)c3ncnn3c2)[nH]c2ccc(C3CCC(NCCC(F)(F)F)CC3)nc12.
What is the InChIKey of [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
The InChIKey is ZZKMXFVCYRXQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-15(2)22-23(17-11-18(13-36)25-31-14-32-35(25)12-17)34-21-8-7-20(33-24(21)22)16-3-5-19(6-4-16)30-10-9-26(27,28)29/h7-8,11-12,14-16,19,30,34,36H,3-6,9-10,13H2,1-2H3.
What are the key properties of [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?
[6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol has a molecular weight of 500.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-propan-2-yl-5-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is sourced from PubChem (CID 138686828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).