(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C27H21F2N7O — CID 137387792

IUPAC(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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)N1CC2C(C1)C2(F)F
InChIInChI=1S/C27H21F2N7O/c28-27(29)20-13-36(14-21(20)27)26(37)23-9-16-1-2-17(10-22(16)34-23)25-30-8-7-24(35-25)33-19-5-3-15(4-6-19)18-11-31-32-12-18/h1-12,20-21,34H,13-14H2,(H,31,32)(H,30,33,35)
InChIKeyRKIDYIVFLPXPGS-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.10
Rot. Bonds5

About (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387792) has the molecular formula C27H21F2N7O and a molecular weight of 497.51 g/mol. Its IUPAC name is (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387792
Molecular FormulaC27H21F2N7O
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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)N1CC2C(C1)C2(F)F
InChIInChI=1S/C27H21F2N7O/c28-27(29)20-13-36(14-21(20)27)26(37)23-9-16-1-2-17(10-22(16)34-23)25-30-8-7-24(35-25)33-19-5-3-15(4-6-19)18-11-31-32-12-18/h1-12,20-21,34H,13-14H2,(H,31,32)(H,30,33,35)
InChIKeyRKIDYIVFLPXPGS-UHFFFAOYSA-N
XLogP5.10
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387792) is (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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)N1CC2C(C1)C2(F)F.
What is the InChIKey of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is RKIDYIVFLPXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O/c28-27(29)20-13-36(14-21(20)27)26(37)23-9-16-1-2-17(10-22(16)34-23)25-30-8-7-24(35-25)33-19-5-3-15(4-6-19)18-11-31-32-12-18/h1-12,20-21,34H,13-14H2,(H,31,32)(H,30,33,35).
What are the key properties of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 497.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).