(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C27H23F2N7O — CID 137387339

IUPAC(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CCC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C27H23F2N7O/c1-35-22-13-19(3-2-18(22)12-23(35)26(37)36-11-9-27(28,29)16-36)25-30-10-8-24(34-25)33-21-6-4-17(5-7-21)20-14-31-32-15-20/h2-8,10,12-15H,9,11,16H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyOGWVPYKKKUUBRP-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.25
Rot. Bonds5

About (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387339) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387339
Molecular FormulaC27H23F2N7O
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CCC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C27H23F2N7O/c1-35-22-13-19(3-2-18(22)12-23(35)26(37)36-11-9-27(28,29)16-36)25-30-10-8-24(34-25)33-21-6-4-17(5-7-21)20-14-31-32-15-20/h2-8,10,12-15H,9,11,16H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyOGWVPYKKKUUBRP-UHFFFAOYSA-N
XLogP5.25
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387339) is (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CCC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is OGWVPYKKKUUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-35-22-13-19(3-2-18(22)12-23(35)26(37)36-11-9-27(28,29)16-36)25-30-10-8-24(34-25)33-21-6-4-17(5-7-21)20-14-31-32-15-20/h2-8,10,12-15H,9,11,16H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).