2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C27H29N5O3 — CID 72944145

IUPAC2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(C5=CCNCC5)cc34)cc2C#N)CC1
InChIInChI=1S/C27H29N5O3/c1-17(33)27(34)32-10-6-22(7-11-32)35-25-3-2-19(12-20(25)14-28)24-16-31-26-23(24)13-21(15-30-26)18-4-8-29-9-5-18/h2-4,12-13,15-17,22,29,33H,5-11H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyRFWWVMUBLYHLGX-KRWDZBQOSA-N
MW471.56 g/mol
LogP3.23
Rot. Bonds5

About 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 72944145) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID72944145
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(C5=CCNCC5)cc34)cc2C#N)CC1
InChIInChI=1S/C27H29N5O3/c1-17(33)27(34)32-10-6-22(7-11-32)35-25-3-2-19(12-20(25)14-28)24-16-31-26-23(24)13-21(15-30-26)18-4-8-29-9-5-18/h2-4,12-13,15-17,22,29,33H,5-11H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyRFWWVMUBLYHLGX-KRWDZBQOSA-N
XLogP3.23
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile with MolForge

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Related Compounds

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 90028206
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
CID 123792591
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72943216
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
CID 154322024
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944579
2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 123876586
(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 72944581
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 140654758
2-(oxan-4-yloxy)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537365
5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569844

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 72944145) is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(C5=CCNCC5)cc34)cc2C#N)CC1.
What is the InChIKey of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is RFWWVMUBLYHLGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17(33)27(34)32-10-6-22(7-11-32)35-25-3-2-19(12-20(25)14-28)24-16-31-26-23(24)13-21(15-30-26)18-4-8-29-9-5-18/h2-4,12-13,15-17,22,29,33H,5-11H2,1H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 471.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 72944145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).