1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone

C25H19ClF4N6O — CID 165397649

IUPAC1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncnc2c1c(-c1ccc3c(c1Cl)CCN3C(=O)Cc1cc(C(F)(F)F)ccc1F)nn2C1CC1
InChIInChI=1S/C25H19ClF4N6O/c26-21-15-7-8-35(19(37)10-12-9-13(25(28,29)30)1-5-17(12)27)18(15)6-4-16(21)22-20-23(31)32-11-33-24(20)36(34-22)14-2-3-14/h1,4-6,9,11,14H,2-3,7-8,10H2,(H2,31,32,33)
InChIKeyYKVBOXRXMFLQIX-UHFFFAOYSA-N
MW530.91 g/mol
LogP5.35
Rot. Bonds4

About 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone

1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 165397649) has the molecular formula C25H19ClF4N6O and a molecular weight of 530.91 g/mol. Its IUPAC name is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID165397649
Molecular FormulaC25H19ClF4N6O
Molecular Weight530.91 g/mol
Exact Mass530.12
IUPAC Name1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncnc2c1c(-c1ccc3c(c1Cl)CCN3C(=O)Cc1cc(C(F)(F)F)ccc1F)nn2C1CC1
InChIInChI=1S/C25H19ClF4N6O/c26-21-15-7-8-35(19(37)10-12-9-13(25(28,29)30)1-5-17(12)27)18(15)6-4-16(21)22-20-23(31)32-11-33-24(20)36(34-22)14-2-3-14/h1,4-6,9,11,14H,2-3,7-8,10H2,(H2,31,32,33)
InChIKeyYKVBOXRXMFLQIX-UHFFFAOYSA-N
XLogP5.35
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 165397637
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 66823715
[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone
CID 148815892
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 66823520
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 59981326
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
N-[4-[4-amino-1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817313
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 165397649) is 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is Nc1ncnc2c1c(-c1ccc3c(c1Cl)CCN3C(=O)Cc1cc(C(F)(F)F)ccc1F)nn2C1CC1.
What is the InChIKey of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YKVBOXRXMFLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N6O/c26-21-15-7-8-35(19(37)10-12-9-13(25(28,29)30)1-5-17(12)27)18(15)6-4-16(21)22-20-23(31)32-11-33-24(20)36(34-22)14-2-3-14/h1,4-6,9,11,14H,2-3,7-8,10H2,(H2,31,32,33).
What are the key properties of 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?
1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 530.91 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 165397649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).