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

C25H29FN6O2 — CID 90420220

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
SMILESCOCn1cc(CNC2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)nn1
InChIInChI=1S/C25H29FN6O2/c1-33-15-32-14-19(30-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)29-23)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,27,29)
InChIKeyAUDSWACNGZBQIL-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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine (PubChem CID 90420220) 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-[[1-(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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
PubChem CID90420220
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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine
SMILESCOCn1cc(CNC2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)nn1
InChIInChI=1S/C25H29FN6O2/c1-33-15-32-14-19(30-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)29-23)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,27,29)
InChIKeyAUDSWACNGZBQIL-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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine with MolForge

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Related Compounds

7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Rwj-68354
CID 9819053
trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
6-(2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538766
7-heptyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538788

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine (CID 90420220) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(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-[[1-(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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine is COCn1cc(CNC2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)nn1.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
The InChIKey is AUDSWACNGZBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-33-15-32-14-19(30-31-32)13-28-18-6-3-16(4-7-18)23-12-22-20(9-10-27-25(22)29-23)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,27,29).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[[1-(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-[[1-(methoxymethyl)triazol-4-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 90420220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).