N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide

C25H30F3N5O2 — CID 147713098

IUPACN-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide
SMILESCCCC(=O)NCc1cnc2[nH]cc(-c3cncc(NC(C(=O)CCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C25H30F3N5O2/c1-4-5-22(35)30-10-16-8-19-20(14-32-24(19)31-11-16)17-9-18(13-29-12-17)33-23(15(2)3)21(34)6-7-25(26,27)28/h8-9,11-15,23,33H,4-7,10H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyGVCFIGJEGLCURK-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.39
Rot. Bonds11

About N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide

N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide (PubChem CID 147713098) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide
PubChem CID147713098
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide
SMILESCCCC(=O)NCc1cnc2[nH]cc(-c3cncc(NC(C(=O)CCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C25H30F3N5O2/c1-4-5-22(35)30-10-16-8-19-20(14-32-24(19)31-11-16)17-9-18(13-29-12-17)33-23(15(2)3)21(34)6-7-25(26,27)28/h8-9,11-15,23,33H,4-7,10H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyGVCFIGJEGLCURK-UHFFFAOYSA-N
XLogP5.39
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide with MolForge

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Related Compounds

2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid
CID 153127829
ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 71548840
3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495384
4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid
CID 129185243
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727
CID 89488619
CID 89488619
3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495379
(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one
CID 158903791
(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
CID 123606474
2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 131733264
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 78107980
tert-butyl 4-[[3-[5-[(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoyl)butyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylate
CID 160606595

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide?
The IUPAC name of N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide (CID 147713098) is N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide.
What is the SMILES notation for N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide?
The canonical SMILES for N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide is CCCC(=O)NCc1cnc2[nH]cc(-c3cncc(NC(C(=O)CCC(F)(F)F)C(C)C)c3)c2c1.
What is the InChIKey of N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide?
The InChIKey is GVCFIGJEGLCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-4-5-22(35)30-10-16-8-19-20(14-32-24(19)31-11-16)17-9-18(13-29-12-17)33-23(15(2)3)21(34)6-7-25(26,27)28/h8-9,11-15,23,33H,4-7,10H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide?
N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide has a molecular weight of 489.54 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide is sourced from PubChem (CID 147713098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).