3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide

C28H31N5O3 — CID 118977653

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide
SMILESCc1c(NC(=O)c2cc(O)cc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C28H31N5O3/c1-17-24(31-27(35)21-11-18(14-29)12-22(34)13-21)15-30-26-25(17)23(16-32(26)2)19-7-9-33(10-8-19)28(36)20-5-3-4-6-20/h11-13,15-16,19-20,34H,3-10H2,1-2H3,(H,31,35)
InChIKeyCAQMEXGDJBRMEC-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.61
Rot. Bonds4

About 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide (PubChem CID 118977653) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide
PubChem CID118977653
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide
SMILESCc1c(NC(=O)c2cc(O)cc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C28H31N5O3/c1-17-24(31-27(35)21-11-18(14-29)12-22(34)13-21)15-30-26-25(17)23(16-32(26)2)19-7-9-33(10-8-19)28(36)20-5-3-4-6-20/h11-13,15-16,19-20,34H,3-10H2,1-2H3,(H,31,35)
InChIKeyCAQMEXGDJBRMEC-UHFFFAOYSA-N
XLogP4.61
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118865568
3-cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118865570
US9670201, 23 3-cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977665
US9670201, 110 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977846
US9670201, 109 3-cyano-N-(1,4-dimethyl-3-(1-(3-methylbutanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977850
[4-[3-(3-Hydroxyphenyl)imidazo[1,2-a]pyrazin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 145972578
3-cyano-N-[3-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145981969
N-[3-(1-acetylpiperidin-4-yl)-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide
CID 145983415
3-cyano-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145985841
3-cyano-N-[4-methoxy-1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145986833
3-cyano-N-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145989867
3-cyano-N-[3-[1-(2-cyclopropylacetyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145990361

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide (CID 118977653) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide is Cc1c(NC(=O)c2cc(O)cc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide?
The InChIKey is CAQMEXGDJBRMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17-24(31-27(35)21-11-18(14-29)12-22(34)13-21)15-30-26-25(17)23(16-32(26)2)19-7-9-33(10-8-19)28(36)20-5-3-4-6-20/h11-13,15-16,19-20,34H,3-10H2,1-2H3,(H,31,35).
What are the key properties of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide has a molecular weight of 485.59 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-hydroxybenzamide is sourced from PubChem (CID 118977653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).