3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide

C27H18ClF4N5O — CID 134522589

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C27H18ClF4N5O/c1-15(17-13-33-26(34-14-17)27(30,31)32)35-25(38)16-6-11-21-23(12-16)37(19-9-7-18(29)8-10-19)36-24(21)20-4-2-3-5-22(20)28/h2-15H,1H3,(H,35,38)/t15-/m0/s1
InChIKeyONNSYWJFONSNCL-HNNXBMFYSA-N
MW539.92 g/mol
LogP6.78
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide (PubChem CID 134522589) has the molecular formula C27H18ClF4N5O and a molecular weight of 539.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
PubChem CID134522589
Molecular FormulaC27H18ClF4N5O
Molecular Weight539.92 g/mol
Exact Mass539.11
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C27H18ClF4N5O/c1-15(17-13-33-26(34-14-17)27(30,31)32)35-25(38)16-6-11-21-23(12-16)37(19-9-7-18(29)8-10-19)36-24(21)20-4-2-3-5-22(20)28/h2-15H,1H3,(H,35,38)/t15-/m0/s1
InChIKeyONNSYWJFONSNCL-HNNXBMFYSA-N
XLogP6.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide (CID 134522589) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide is C[C@H](NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The InChIKey is ONNSYWJFONSNCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H18ClF4N5O/c1-15(17-13-33-26(34-14-17)27(30,31)32)35-25(38)16-6-11-21-23(12-16)37(19-9-7-18(29)8-10-19)36-24(21)20-4-2-3-5-22(20)28/h2-15H,1H3,(H,35,38)/t15-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide has a molecular weight of 539.92 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide is sourced from PubChem (CID 134522589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).