1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C32H26F6N8O2 — CID 58506749

IUPAC1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H26F6N8O2/c33-31(34,35)20-4-1-3-18(13-20)14-25(47)45-12-11-24(16-45)46-29-26(28(39)40-17-41-29)27(44-46)19-7-9-22(10-8-19)42-30(48)43-23-6-2-5-21(15-23)32(36,37)38/h1-10,13,15,17,24H,11-12,14,16H2,(H2,39,40,41)(H2,42,43,48)/t24-/m0/s1
InChIKeyHFYDTJCVBPHHNU-DEOSSOPVSA-N
MW668.60 g/mol
LogP6.77
Rot. Bonds6

About 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58506749) has the molecular formula C32H26F6N8O2 and a molecular weight of 668.60 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58506749
Molecular FormulaC32H26F6N8O2
Molecular Weight668.60 g/mol
Exact Mass668.21
IUPAC Name1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C32H26F6N8O2/c33-31(34,35)20-4-1-3-18(13-20)14-25(47)45-12-11-24(16-45)46-29-26(28(39)40-17-41-29)27(44-46)19-7-9-22(10-8-19)42-30(48)43-23-6-2-5-21(15-23)32(36,37)38/h1-10,13,15,17,24H,11-12,14,16H2,(H2,39,40,41)(H2,42,43,48)/t24-/m0/s1
InChIKeyHFYDTJCVBPHHNU-DEOSSOPVSA-N
XLogP6.77
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Discontinued See A191400
CID 71450146
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
B-Raf IN 1
CID 24884503
N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737057
CID 122419381
CID 122419381
US10513523, Example 172
CID 122656081
US10513523, Example 190
CID 122656171
(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275856
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562763
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58506749) is 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HFYDTJCVBPHHNU-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H26F6N8O2/c33-31(34,35)20-4-1-3-18(13-20)14-25(47)45-12-11-24(16-45)46-29-26(28(39)40-17-41-29)27(44-46)19-7-9-22(10-8-19)42-30(48)43-23-6-2-5-21(15-23)32(36,37)38/h1-10,13,15,17,24H,11-12,14,16H2,(H2,39,40,41)(H2,42,43,48)/t24-/m0/s1.
What are the key properties of 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 668.60 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58506749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).