1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide

C21H18F3N5O — CID 178095357

IUPAC1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccc(-c3cn[nH]c3)nc2n1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c1-12(13-4-3-5-16(8-13)21(22,23)24)27-20(30)18-9-14-6-7-17(15-10-25-26-11-15)28-19(14)29(18)2/h3-12H,1-2H3,(H,25,26)(H,27,30)/t12-/m1/s1
InChIKeyFOAUHHLUKLQDPD-GFCCVEGCSA-N
MW413.40 g/mol
LogP4.47
Rot. Bonds4

About 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide

1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 178095357) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID178095357
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccc(-c3cn[nH]c3)nc2n1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c1-12(13-4-3-5-16(8-13)21(22,23)24)27-20(30)18-9-14-6-7-17(15-10-25-26-11-15)28-19(14)29(18)2/h3-12H,1-2H3,(H,25,26)(H,27,30)/t12-/m1/s1
InChIKeyFOAUHHLUKLQDPD-GFCCVEGCSA-N
XLogP4.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(fluoromethyl)phenyl]methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 171835080
2-(propanoylamino)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67508804
6-chloro-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
CID 118287441
3-cyclopropyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxamide
CID 18270656
2-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 62788576
5-thiophen-2-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 95871145
5-pyridin-3-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 166209272
6-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 42936491
7-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18084276
1,3-dimethyl-4-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 166217774
6-(methylamino)-N-[1H-pyrazol-4-yl-[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 90980912
3-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 166188628

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide (CID 178095357) is 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide is C[C@@H](NC(=O)c1cc2ccc(-c3cn[nH]c3)nc2n1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is FOAUHHLUKLQDPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12(13-4-3-5-16(8-13)21(22,23)24)27-20(30)18-9-14-6-7-17(15-10-25-26-11-15)28-19(14)29(18)2/h3-12H,1-2H3,(H,25,26)(H,27,30)/t12-/m1/s1.
What are the key properties of 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(1H-pyrazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 178095357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).