3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide

C30H33F2N5O2 — CID 163843363

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(C)(F)F)cc1C#N
InChIInChI=1S/C30H33F2N5O2/c1-18-8-9-21(14-22(18)15-33)28(38)35-24-16-34-27-25(26(24)30(2,31)32)23(17-36(27)3)19-10-12-37(13-11-19)29(39)20-6-4-5-7-20/h8-9,14,16-17,19-20H,4-7,10-13H2,1-3H3,(H,35,38)
InChIKeyONZAZPQDCYVMNY-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.01
Rot. Bonds5

About 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide (PubChem CID 163843363) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide
PubChem CID163843363
Molecular FormulaC30H33F2N5O2
Molecular Weight533.62 g/mol
Exact Mass533.26
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(C)(F)F)cc1C#N
InChIInChI=1S/C30H33F2N5O2/c1-18-8-9-21(14-22(18)15-33)28(38)35-24-16-34-27-25(26(24)30(2,31)32)23(17-36(27)3)19-10-12-37(13-11-19)29(39)20-6-4-5-7-20/h8-9,14,16-17,19-20H,4-7,10-13H2,1-3H3,(H,35,38)
InChIKeyONZAZPQDCYVMNY-UHFFFAOYSA-N
XLogP6.01
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
Clk-IN-T3
CID 132585205
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
CID 24944925
AP-24226
CID 25210550
2-(4-Cyanophenyl)-N-{5-[7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}acetamide
CID 70847539
3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977746
DDR1/2 inhibitor 5n
CID 134693894
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 24825841
3-(Imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24826558
3-(Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24827068
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide (CID 163843363) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(C)(F)F)cc1C#N.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide?
The InChIKey is ONZAZPQDCYVMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c1-18-8-9-21(14-22(18)15-33)28(38)35-24-16-34-27-25(26(24)30(2,31)32)23(17-36(27)3)19-10-12-37(13-11-19)29(39)20-6-4-5-7-20/h8-9,14,16-17,19-20H,4-7,10-13H2,1-3H3,(H,35,38).
What are the key properties of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide has a molecular weight of 533.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 163843363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).