(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C32H35F3N8O2 — CID 144992460

IUPAC(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c23)cc1
InChIInChI=1S/C32H35F3N8O2/c1-20(38-27-18-22(11-14-36-27)32(33,34)35)21-5-9-25(10-6-21)45-26-12-15-37-30-29(26)31(41-40-30)39-23-13-17-43(19-23)28(44)4-3-16-42(2)24-7-8-24/h3-6,9-12,14-15,18,20,23-24H,7-8,13,16-17,19H2,1-2H3,(H,36,38)(H2,37,39,40,41)/b4-3+/t20?,23-/m1/s1
InChIKeyWOBBGPADUMMWFF-FHHSTPIBSA-N
MW620.68 g/mol
LogP6.00
Rot. Bonds11

About (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 144992460) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID144992460
Molecular FormulaC32H35F3N8O2
Molecular Weight620.68 g/mol
Exact Mass620.28
IUPAC Name(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCC(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c23)cc1
InChIInChI=1S/C32H35F3N8O2/c1-20(38-27-18-22(11-14-36-27)32(33,34)35)21-5-9-25(10-6-21)45-26-12-15-37-30-29(26)31(41-40-30)39-23-13-17-43(19-23)28(44)4-3-16-42(2)24-7-8-24/h3-6,9-12,14-15,18,20,23-24H,7-8,13,16-17,19H2,1-2H3,(H,36,38)(H2,37,39,40,41)/b4-3+/t20?,23-/m1/s1
InChIKeyWOBBGPADUMMWFF-FHHSTPIBSA-N
XLogP6.00
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Related Compounds

5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394395
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 73052389
N-[3-[[2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 89456691
N-[3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-fluorophenyl]prop-2-enamide
CID 145974924
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 25095805
2-(3-((3-Amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl)amino)-1H-pyrazol-1-yl)-N,N-dimethylacetamide
CID 69670483
[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 118494411
1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471904
4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 121471909
1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471970
1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121472012
(3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]pyrrolidine-1-carboxamide
CID 121472030

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 144992460) is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CC(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c23)cc1.
What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is WOBBGPADUMMWFF-FHHSTPIBSA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-20(38-27-18-22(11-14-36-27)32(33,34)35)21-5-9-25(10-6-21)45-26-12-15-37-30-29(26)31(41-40-30)39-23-13-17-43(19-23)28(44)4-3-16-42(2)24-7-8-24/h3-6,9-12,14-15,18,20,23-24H,7-8,13,16-17,19H2,1-2H3,(H,36,38)(H2,37,39,40,41)/b4-3+/t20?,23-/m1/s1.
What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 620.68 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 144992460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).