3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C21H24F3N7O3S — CID 175208446

IUPAC3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(N)cnc2c1cnn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F3N7O3S/c1-2-13-10-30(20(32)27-12-21(22,23)24)11-17(13)29-18-15-8-28-31(19(15)26-9-16(18)25)35(33,34)14-6-4-3-5-7-14/h3-9,13,17H,2,10-12,25H2,1H3,(H,26,29)(H,27,32)
InChIKeyNSXYAULALIIPMN-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.64
Rot. Bonds6

About 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 175208446) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID175208446
Molecular FormulaC21H24F3N7O3S
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(N)cnc2c1cnn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F3N7O3S/c1-2-13-10-30(20(32)27-12-21(22,23)24)11-17(13)29-18-15-8-28-31(19(15)26-9-16(18)25)35(33,34)14-6-4-3-5-7-14/h3-9,13,17H,2,10-12,25H2,1H3,(H,26,29)(H,27,32)
InChIKeyNSXYAULALIIPMN-UHFFFAOYSA-N
XLogP2.64
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 175206236
(3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164964723
3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
CID 155108937
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600
(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162390561
tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 172515837
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 154694876
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 175208446) is 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(N)cnc2c1cnn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is NSXYAULALIIPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-2-13-10-30(20(32)27-12-21(22,23)24)11-17(13)29-18-15-8-28-31(19(15)26-9-16(18)25)35(33,34)14-6-4-3-5-7-14/h3-9,13,17H,2,10-12,25H2,1H3,(H,26,29)(H,27,32).
What are the key properties of 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 175208446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).