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

C28H23F2N7O — CID 137387727

IUPAC(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CC3C(C2)C3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C28H23F2N7O/c1-36-23-11-18(3-2-17(23)10-24(36)27(38)37-14-21-22(15-37)28(21,29)30)26-31-9-8-25(35-26)34-20-6-4-16(5-7-20)19-12-32-33-13-19/h2-13,21-22H,14-15H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyPRNMPKIYDQYQLX-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.11
Rot. Bonds5

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

(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387727) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387727
Molecular FormulaC28H23F2N7O
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2CC3C(C2)C3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C28H23F2N7O/c1-36-23-11-18(3-2-17(23)10-24(36)27(38)37-14-21-22(15-37)28(21,29)30)26-31-9-8-25(35-26)34-20-6-4-16(5-7-20)19-12-32-33-13-19/h2-13,21-22H,14-15H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyPRNMPKIYDQYQLX-UHFFFAOYSA-N
XLogP5.11
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387727) is (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CC3C(C2)C3(F)F)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is PRNMPKIYDQYQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c1-36-23-11-18(3-2-17(23)10-24(36)27(38)37-14-21-22(15-37)28(21,29)30)26-31-9-8-25(35-26)34-20-6-4-16(5-7-20)19-12-32-33-13-19/h2-13,21-22H,14-15H2,1H3,(H,32,33)(H,31,34,35).
What are the key properties of (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 511.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).