3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide

C22H20ClF3N4O3S — CID 155671189

IUPAC3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide
SMILESCn1nc(C2CN(c3ccc(C(F)(F)F)cc3Cl)C2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-19-8-12(21(31)28-34(32,33)15-4-5-15)2-6-16(19)20(27-29)13-10-30(11-13)18-7-3-14(9-17(18)23)22(24,25)26/h2-3,6-9,13,15H,4-5,10-11H2,1H3,(H,28,31)
InChIKeyLEOYWALMQCLPDI-UHFFFAOYSA-N
MW512.94 g/mol
LogP4.07
Rot. Bonds5

About 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide

3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide (PubChem CID 155671189) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide
PubChem CID155671189
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide
SMILESCn1nc(C2CN(c3ccc(C(F)(F)F)cc3Cl)C2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C22H20ClF3N4O3S/c1-29-19-8-12(21(31)28-34(32,33)15-4-5-15)2-6-16(19)20(27-29)13-10-30(11-13)18-7-3-14(9-17(18)23)22(24,25)26/h2-3,6-9,13,15H,4-5,10-11H2,1H3,(H,28,31)
InChIKeyLEOYWALMQCLPDI-UHFFFAOYSA-N
XLogP4.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide?
The IUPAC name of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide (CID 155671189) is 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide.
What is the SMILES notation for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide?
The canonical SMILES for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide is Cn1nc(C2CN(c3ccc(C(F)(F)F)cc3Cl)C2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide?
The InChIKey is LEOYWALMQCLPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-29-19-8-12(21(31)28-34(32,33)15-4-5-15)2-6-16(19)20(27-29)13-10-30(11-13)18-7-3-14(9-17(18)23)22(24,25)26/h2-3,6-9,13,15H,4-5,10-11H2,1H3,(H,28,31).
What are the key properties of 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide?
3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide has a molecular weight of 512.94 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-(trifluoromethyl)phenyl]azetidin-3-yl]-N-cyclopropylsulfonyl-1-methylindazole-6-carboxamide is sourced from PubChem (CID 155671189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).