N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide

C27H30F3N5O2 — CID 122646696

IUPACN-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N5O2/c1-18-13-20-16-35(17-25(36)34-11-7-22(8-12-34)33-9-2-3-10-33)32-24(20)15-23(18)31-26(37)19-5-4-6-21(14-19)27(28,29)30/h4-6,13-16,22H,2-3,7-12,17H2,1H3,(H,31,37)
InChIKeyQMWXCWPRPYPNAV-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.70
Rot. Bonds5

About N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 122646696) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID122646696
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC NameN-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N5O2/c1-18-13-20-16-35(17-25(36)34-11-7-22(8-12-34)33-9-2-3-10-33)32-24(20)15-23(18)31-26(37)19-5-4-6-21(14-19)27(28,29)30/h4-6,13-16,22H,2-3,7-12,17H2,1H3,(H,31,37)
InChIKeyQMWXCWPRPYPNAV-UHFFFAOYSA-N
XLogP4.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide (CID 122646696) is N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide is Cc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QMWXCWPRPYPNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-18-13-20-16-35(17-25(36)34-11-7-22(8-12-34)33-9-2-3-10-33)32-24(20)15-23(18)31-26(37)19-5-4-6-21(14-19)27(28,29)30/h4-6,13-16,22H,2-3,7-12,17H2,1H3,(H,31,37).
What are the key properties of N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 513.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-6-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122646696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).