N-[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]oxan-4-amine

C29H37FN6O — CID 138686665

IUPACN-[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]oxan-4-amine
SMILESCc1c(-c2[nH]c3cc(F)c(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H37FN6O/c1-16(2)25-27(22-14-36-29(31-15-32-36)18(4)17(22)3)34-24-13-23(30)26(35-28(24)25)19-5-7-20(8-6-19)33-21-9-11-37-12-10-21/h13-16,19-21,33-34H,5-12H2,1-4H3
InChIKeyBUIGREQSFZCDJT-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.95
Rot. Bonds5

About N-[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]oxan-4-amine

N-[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]oxan-4-amine (PubChem CID 138686665) has the molecular formula C29H37FN6O and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[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]oxan-4-amine.

Molecular Properties

Compound NameN-[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]oxan-4-amine
PubChem CID138686665
Molecular FormulaC29H37FN6O
Molecular Weight504.65 g/mol
Exact Mass504.30
IUPAC NameN-[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]oxan-4-amine
SMILESCc1c(-c2[nH]c3cc(F)c(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H37FN6O/c1-16(2)25-27(22-14-36-29(31-15-32-36)18(4)17(22)3)34-24-13-23(30)26(35-28(24)25)19-5-7-20(8-6-19)33-21-9-11-37-12-10-21/h13-16,19-21,33-34H,5-12H2,1-4H3
InChIKeyBUIGREQSFZCDJT-UHFFFAOYSA-N
XLogP5.95
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[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]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]oxan-4-amine?
The IUPAC name of N-[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]oxan-4-amine (CID 138686665) is N-[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]oxan-4-amine.
What is the SMILES notation for N-[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]oxan-4-amine?
The canonical SMILES for N-[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]oxan-4-amine is Cc1c(-c2[nH]c3cc(F)c(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of N-[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]oxan-4-amine?
The InChIKey is BUIGREQSFZCDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O/c1-16(2)25-27(22-14-36-29(31-15-32-36)18(4)17(22)3)34-24-13-23(30)26(35-28(24)25)19-5-7-20(8-6-19)33-21-9-11-37-12-10-21/h13-16,19-21,33-34H,5-12H2,1-4H3.
What are the key properties of N-[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]oxan-4-amine?
N-[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]oxan-4-amine has a molecular weight of 504.65 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]oxan-4-amine is sourced from PubChem (CID 138686665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).