N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine

C22H27F3N4 — CID 160836521

IUPACN-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cccc(-c2cc(C(F)(F)F)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C22H27F3N4/c1-5-6-10-28(4)14-16-8-7-9-17(11-16)20-12-19(22(23,24)25)18-13-26-29(15(2)3)21(18)27-20/h7-9,11-13,15H,5-6,10,14H2,1-4H3
InChIKeySHMCNVNUTAYKEX-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.93
Rot. Bonds7

About N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine

N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine (PubChem CID 160836521) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
PubChem CID160836521
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC NameN-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cccc(-c2cc(C(F)(F)F)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C22H27F3N4/c1-5-6-10-28(4)14-16-8-7-9-17(11-16)20-12-19(22(23,24)25)18-13-26-29(15(2)3)21(18)27-20/h7-9,11-13,15H,5-6,10,14H2,1-4H3
InChIKeySHMCNVNUTAYKEX-UHFFFAOYSA-N
XLogP5.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-propan-2-ylurea
CID 161196366
N,N'-dimethyl-N'-[[3-[4-(2-methyl-1,3-thiazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]ethane-1,2-diamine
CID 131980598
N'-[[3-[4-[[methoxy(methyl)amino]methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 131980848
ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 131980780
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131973250
tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161403353
(3-fluoropyrrolidin-1-yl)-[6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 131980732
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131973239
1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 158500786
3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate
CID 118958753
6-[3-[[2-(cyclopropylamino)ethyl-methylamino]methyl]phenyl]-N-(oxan-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131980856

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine?
The IUPAC name of N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine (CID 160836521) is N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine is CCCCN(C)Cc1cccc(-c2cc(C(F)(F)F)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine?
The InChIKey is SHMCNVNUTAYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-5-6-10-28(4)14-16-8-7-9-17(11-16)20-12-19(22(23,24)25)18-13-26-29(15(2)3)21(18)27-20/h7-9,11-13,15H,5-6,10,14H2,1-4H3.
What are the key properties of N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine?
N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine has a molecular weight of 404.48 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine is sourced from PubChem (CID 160836521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).