4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine

C25H29FN6O2 — CID 118897469

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
SMILESCOCn1nncc1CNC1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C25H29FN6O2/c1-33-15-32-19(14-29-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)30-23)21-11-17(26)5-8-24(21)34-2/h5,8-12,14,16,18,28H,3-4,6-7,13,15H2,1-2H3,(H,27,30)
InChIKeyVSPSDJGQCPLNQN-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.39
Rot. Bonds8

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine (PubChem CID 118897469) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
PubChem CID118897469
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
SMILESCOCn1nncc1CNC1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C25H29FN6O2/c1-33-15-32-19(14-29-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)30-23)21-11-17(26)5-8-24(21)34-2/h5,8-12,14,16,18,28H,3-4,6-7,13,15H2,1-2H3,(H,27,30)
InChIKeyVSPSDJGQCPLNQN-UHFFFAOYSA-N
XLogP4.39
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine (CID 118897469) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine is COCn1nncc1CNC1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
The InChIKey is VSPSDJGQCPLNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-33-15-32-19(14-29-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)30-23)21-11-17(26)5-8-24(21)34-2/h5,8-12,14,16,18,28H,3-4,6-7,13,15H2,1-2H3,(H,27,30).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine has a molecular weight of 464.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[3-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 118897469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).