4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C27H30FN5O3 — CID 90413120

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12
InChIInChI=1S/C27H30FN5O3/c1-36-24-5-4-19(28)11-21(24)26-18(13-29)14-30-27-22(26)12-23(31-27)17-6-9-32(10-7-17)15-25(35)33-8-2-3-20(33)16-34/h4-5,11-12,14,17,20,34H,2-3,6-10,15-16H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyLKRMXRXVKMFHRU-FQEVSTJZSA-N
MW491.57 g/mol
LogP3.41
Rot. Bonds6

About 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 90413120) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID90413120
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12
InChIInChI=1S/C27H30FN5O3/c1-36-24-5-4-19(28)11-21(24)26-18(13-29)14-30-27-22(26)12-23(31-27)17-6-9-32(10-7-17)15-25(35)33-8-2-3-20(33)16-34/h4-5,11-12,14,17,20,34H,2-3,6-10,15-16H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyLKRMXRXVKMFHRU-FQEVSTJZSA-N
XLogP3.41
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 90413120) is 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is LKRMXRXVKMFHRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-36-24-5-4-19(28)11-21(24)26-18(13-29)14-30-27-22(26)12-23(31-27)17-6-9-32(10-7-17)15-25(35)33-8-2-3-20(33)16-34/h4-5,11-12,14,17,20,34H,2-3,6-10,15-16H2,1H3,(H,30,31)/t20-/m0/s1.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 491.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90413120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).