2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol

C29H23F4N5O — CID 122609261

IUPAC2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol
SMILESC=C(Nc1c(-c2ccccc2)ccc2c(C(C)(C)O)[nH]nc12)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H23F4N5O/c1-16(20-14-21(27-34-12-7-13-35-27)22(15-23(20)30)29(31,32)33)36-24-18(17-8-5-4-6-9-17)10-11-19-25(24)37-38-26(19)28(2,3)39/h4-15,36,39H,1H2,2-3H3,(H,37,38)
InChIKeyUFDKOCPWILCZAD-UHFFFAOYSA-N
MW533.53 g/mol
LogP7.16
Rot. Bonds6

About 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol

2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol (PubChem CID 122609261) has the molecular formula C29H23F4N5O and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol
PubChem CID122609261
Molecular FormulaC29H23F4N5O
Molecular Weight533.53 g/mol
Exact Mass533.18
IUPAC Name2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol
SMILESC=C(Nc1c(-c2ccccc2)ccc2c(C(C)(C)O)[nH]nc12)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H23F4N5O/c1-16(20-14-21(27-34-12-7-13-35-27)22(15-23(20)30)29(31,32)33)36-24-18(17-8-5-4-6-9-17)10-11-19-25(24)37-38-26(19)28(2,3)39/h4-15,36,39H,1H2,2-3H3,(H,37,38)
InChIKeyUFDKOCPWILCZAD-UHFFFAOYSA-N
XLogP7.16
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol (CID 122609261) is 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol is C=C(Nc1c(-c2ccccc2)ccc2c(C(C)(C)O)[nH]nc12)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol?
The InChIKey is UFDKOCPWILCZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O/c1-16(20-14-21(27-34-12-7-13-35-27)22(15-23(20)30)29(31,32)33)36-24-18(17-8-5-4-6-9-17)10-11-19-25(24)37-38-26(19)28(2,3)39/h4-15,36,39H,1H2,2-3H3,(H,37,38).
What are the key properties of 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol?
2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol has a molecular weight of 533.53 g/mol, XLogP of 7.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol is sourced from PubChem (CID 122609261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).