2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C26H22F3N7 — CID 167337426

IUPAC2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C1CC(F)(F)C1)N1CCc2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc21
InChIInChI=1S/C26H22F3N7/c27-21-14-31-24(35-25(21)34-20-4-1-15(2-5-20)19-12-32-33-13-19)17-3-6-22-16(9-17)7-8-36(22)23(30)18-10-26(28,29)11-18/h1-6,9,12-14,18,30H,7-8,10-11H2,(H,32,33)(H,31,34,35)/b30-23+
InChIKeyKTRSESUUEGANTB-JJKYIXSRSA-N
MW489.51 g/mol
LogP5.80
Rot. Bonds5

About 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 167337426) has the molecular formula C26H22F3N7 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID167337426
Molecular FormulaC26H22F3N7
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C1CC(F)(F)C1)N1CCc2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc21
InChIInChI=1S/C26H22F3N7/c27-21-14-31-24(35-25(21)34-20-4-1-15(2-5-20)19-12-32-33-13-19)17-3-6-22-16(9-17)7-8-36(22)23(30)18-10-26(28,29)11-18/h1-6,9,12-14,18,30H,7-8,10-11H2,(H,32,33)(H,31,34,35)/b30-23+
InChIKeyKTRSESUUEGANTB-JJKYIXSRSA-N
XLogP5.80
TPSA93.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387229
1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
CID 137387308
(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 137387750
6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424721
6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
CID 169021561
(3,3-difluorocyclobutyl) 5-[7-oxo-4-[4-(1H-pyrazol-4-yl)anilino]-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 137387410
2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588148
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone
CID 166041726
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone
CID 139465625
2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 170390551
7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424723
(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 170390275

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 167337426) is 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is [H]/N=C(\C1CC(F)(F)C1)N1CCc2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc21.
What is the InChIKey of 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is KTRSESUUEGANTB-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H22F3N7/c27-21-14-31-24(35-25(21)34-20-4-1-15(2-5-20)19-12-32-33-13-19)17-3-6-22-16(9-17)7-8-36(22)23(30)18-10-26(28,29)11-18/h1-6,9,12-14,18,30H,7-8,10-11H2,(H,32,33)(H,31,34,35)/b30-23+.
What are the key properties of 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 489.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorocyclobutanecarboximidoyl)-2,3-dihydroindol-5-yl]-5-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 167337426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).