1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

C29H31F3N8O2 — CID 157047691

IUPAC1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(NC5CCn6nccc6C5)cccc4n3CC(F)(F)F)no2)c1
InChIInChI=1S/C29H31F3N8O2/c1-28(2,3)38-11-8-18(16-38)27(41)33-15-25-36-26(37-42-25)24-14-21-22(5-4-6-23(21)39(24)17-29(30,31)32)35-19-9-12-40-20(13-19)7-10-34-40/h4-8,10-11,14,16,19,35H,9,12-13,15,17H2,1-3H3,(H,33,41)
InChIKeyQJPVCTUICFNLLK-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.36
Rot. Bonds7

About 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 157047691) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
PubChem CID157047691
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(NC5CCn6nccc6C5)cccc4n3CC(F)(F)F)no2)c1
InChIInChI=1S/C29H31F3N8O2/c1-28(2,3)38-11-8-18(16-38)27(41)33-15-25-36-26(37-42-25)24-14-21-22(5-4-6-23(21)39(24)17-29(30,31)32)35-19-9-12-40-20(13-19)7-10-34-40/h4-8,10-11,14,16,19,35H,9,12-13,15,17H2,1-3H3,(H,33,41)
InChIKeyQJPVCTUICFNLLK-UHFFFAOYSA-N
XLogP5.36
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

1-tert-butyl-N-[[3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047388
1-tert-butyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048410
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048288
1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048206
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048236
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220
1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047321
trans-(1R,2R)-2-methyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropane-1-carboxamide
CID 166562320
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-fluoropropan-2-yl)pyrrole-3-carboxamide
CID 157047950
butyl (3R,4S)-4-fluoro-3-[[2-[5-[[[1-(1-methoxy-2-methylpropan-2-yl)pyrrole-3-carbonyl]amino]methyl]-1,2,4-oxadiazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 175842491
1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047988
1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazole-4-carboxamide
CID 157047378

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 157047691) is 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CC(C)(C)n1ccc(C(=O)NCc2nc(-c3cc4c(NC5CCn6nccc6C5)cccc4n3CC(F)(F)F)no2)c1.
What is the InChIKey of 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?
The InChIKey is QJPVCTUICFNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-28(2,3)38-11-8-18(16-38)27(41)33-15-25-36-26(37-42-25)24-14-21-22(5-4-6-23(21)39(24)17-29(30,31)32)35-19-9-12-40-20(13-19)7-10-34-40/h4-8,10-11,14,16,19,35H,9,12-13,15,17H2,1-3H3,(H,33,41).
What are the key properties of 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?
1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157047691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).