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

C27H23F2N7O — CID 139465695

IUPAC(4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H23F2N7O/c28-27(29)8-11-36(12-9-27)26(37)23-13-18-1-2-19(14-22(18)34-23)25-30-10-7-24(35-25)33-21-5-3-17(4-6-21)20-15-31-32-16-20/h1-7,10,13-16,34H,8-9,11-12H2,(H,31,32)(H,30,33,35)
InChIKeyXFQGUQSOCLRAOV-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.63
Rot. Bonds5

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

(4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 139465695) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID139465695
Molecular FormulaC27H23F2N7O
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name(4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)CC1
InChIInChI=1S/C27H23F2N7O/c28-27(29)8-11-36(12-9-27)26(37)23-13-18-1-2-19(14-22(18)34-23)25-30-10-7-24(35-25)33-21-5-3-17(4-6-21)20-15-31-32-16-20/h1-7,10,13-16,34H,8-9,11-12H2,(H,31,32)(H,30,33,35)
InChIKeyXFQGUQSOCLRAOV-UHFFFAOYSA-N
XLogP5.63
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 139465695) is (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is XFQGUQSOCLRAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c28-27(29)8-11-36(12-9-27)26(37)23-13-18-1-2-19(14-22(18)34-23)25-30-10-7-24(35-25)33-21-5-3-17(4-6-21)20-15-31-32-16-20/h1-7,10,13-16,34H,8-9,11-12H2,(H,31,32)(H,30,33,35).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 139465695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).