2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C29H22F4N6O — CID 118393808

IUPAC2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(C3CCCN3)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H22F4N6O/c30-23-16-22(29(31,32)33)20(26-35-12-5-13-36-26)15-21(23)28(40)37-27-19-10-9-17(24-8-4-11-34-24)14-25(19)38-39(27)18-6-2-1-3-7-18/h1-3,5-7,9-10,12-16,24,34H,4,8,11H2,(H,37,40)
InChIKeyALMWISXWOCNKLG-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.32
Rot. Bonds5

About 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393808) has the molecular formula C29H22F4N6O and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393808
Molecular FormulaC29H22F4N6O
Molecular Weight546.53 g/mol
Exact Mass546.18
IUPAC Name2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(C3CCCN3)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H22F4N6O/c30-23-16-22(29(31,32)33)20(26-35-12-5-13-36-26)15-21(23)28(40)37-27-19-10-9-17(24-8-4-11-34-24)14-25(19)38-39(27)18-6-2-1-3-7-18/h1-3,5-7,9-10,12-16,24,34H,4,8,11H2,(H,37,40)
InChIKeyALMWISXWOCNKLG-UHFFFAOYSA-N
XLogP6.32
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393808) is 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2ccc(C3CCCN3)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ALMWISXWOCNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O/c30-23-16-22(29(31,32)33)20(26-35-12-5-13-36-26)15-21(23)28(40)37-27-19-10-9-17(24-8-4-11-34-24)14-25(19)38-39(27)18-6-2-1-3-7-18/h1-3,5-7,9-10,12-16,24,34H,4,8,11H2,(H,37,40).
What are the key properties of 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 546.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-phenyl-6-pyrrolidin-2-ylindazol-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).