N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide

C23H21F2N5O2 — CID 162553322

IUPACN-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCOc1ccnc(NCc2ccnc3[nH]ccc23)c1C(=O)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H21F2N5O2/c1-23(24,25)15-3-5-16(6-4-15)30-22(31)19-18(32-2)9-12-28-21(19)29-13-14-7-10-26-20-17(14)8-11-27-20/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyOJFFKAWNTZOOJH-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.94
Rot. Bonds7

About N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 162553322) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID162553322
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC NameN-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCOc1ccnc(NCc2ccnc3[nH]ccc23)c1C(=O)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H21F2N5O2/c1-23(24,25)15-3-5-16(6-4-15)30-22(31)19-18(32-2)9-12-28-21(19)29-13-14-7-10-26-20-17(14)8-11-27-20/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyOJFFKAWNTZOOJH-UHFFFAOYSA-N
XLogP4.94
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxyphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632370
4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134793219
N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 58942005
2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 167824179
3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 166205015
N-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212097
N-[4-[(2-fluorophenyl)methylamino]phenyl]-2,6-dimethoxybenzamide
CID 112982382
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 176903588
N-(cyclopropylmethyl)-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 166231513
1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 50996559
1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride
CID 68750481
N-[4-(benzylamino)phenyl]-2,6-dimethoxybenzamide
CID 112981913

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 162553322) is N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide is COc1ccnc(NCc2ccnc3[nH]ccc23)c1C(=O)Nc1ccc(C(C)(F)F)cc1.
What is the InChIKey of N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is OJFFKAWNTZOOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-23(24,25)15-3-5-16(6-4-15)30-22(31)19-18(32-2)9-12-28-21(19)29-13-14-7-10-26-20-17(14)8-11-27-20/h3-12H,13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide?
N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethyl)phenyl]-4-methoxy-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 162553322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).