N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

C23H29F2N5O — CID 168959293

IUPACN-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNCCNc1ccc(CCNC(=O)c2cnc3c(ccn3C(F)F)c2)cc1
InChIInChI=1S/C23H29F2N5O/c1-2-3-10-26-12-13-27-20-6-4-17(5-7-20)8-11-28-22(31)19-15-18-9-14-30(23(24)25)21(18)29-16-19/h4-7,9,14-16,23,26-27H,2-3,8,10-13H2,1H3,(H,28,31)
InChIKeyXPRMCKCLXSBXFK-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.21
Rot. Bonds12

About N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168959293) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID168959293
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC NameN-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNCCNc1ccc(CCNC(=O)c2cnc3c(ccn3C(F)F)c2)cc1
InChIInChI=1S/C23H29F2N5O/c1-2-3-10-26-12-13-27-20-6-4-17(5-7-20)8-11-28-22(31)19-15-18-9-14-30(23(24)25)21(18)29-16-19/h4-7,9,14-16,23,26-27H,2-3,8,10-13H2,1H3,(H,28,31)
InChIKeyXPRMCKCLXSBXFK-UHFFFAOYSA-N
XLogP4.21
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide 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

N-[2-(4-fluorophenyl)ethyl]-6-(pentylamino)pyridine-3-carboxamide
CID 109158696
3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 176503834
N-butyl-5-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109180664
6-(pentylamino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158304
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
5-N-[2-(4-chlorophenyl)ethyl]-3-N-pentylpyridine-3,5-dicarboxamide
CID 109106595
N-[2-(4-fluorophenyl)ethyl]quinoline-3-carboxamide
CID 110694769
1-propan-2-yl-N-(2-pyridin-4-ylethyl)indole-6-carboxamide
CID 71704832
5-(butylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-2-carboxamide
CID 109180864
2,4-dioxo-1-propyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 37137967
N-[2-(butylamino)ethyl]-2-[4-[2-(butylamino)ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxamide
CID 23251114
4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide (CID 168959293) is N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is CCCCNCCNc1ccc(CCNC(=O)c2cnc3c(ccn3C(F)F)c2)cc1.
What is the InChIKey of N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XPRMCKCLXSBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c1-2-3-10-26-12-13-27-20-6-4-17(5-7-20)8-11-28-22(31)19-15-18-9-14-30(23(24)25)21(18)29-16-19/h4-7,9,14-16,23,26-27H,2-3,8,10-13H2,1H3,(H,28,31).
What are the key properties of N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168959293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).