N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H26ClF3N6O2 — CID 118182540

IUPACN-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H26ClF3N6O2/c26-18-13-20-16(12-21(18)31-24(37)19-4-3-5-22(30-19)25(27,28)29)14-35(32-20)15-23(36)34-10-6-17(7-11-34)33-8-1-2-9-33/h3-5,12-14,17H,1-2,6-11,15H2,(H,31,37)
InChIKeyNBUTVWWOGRBOHI-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.44
Rot. Bonds5

About N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118182540) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118182540
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC NameN-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H26ClF3N6O2/c26-18-13-20-16(12-21(18)31-24(37)19-4-3-5-22(30-19)25(27,28)29)14-35(32-20)15-23(36)34-10-6-17(7-11-34)33-8-1-2-9-33/h3-5,12-14,17H,1-2,6-11,15H2,(H,31,37)
InChIKeyNBUTVWWOGRBOHI-UHFFFAOYSA-N
XLogP4.44
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118182540) is N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cn(CC(=O)N3CCC(N4CCCC4)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NBUTVWWOGRBOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c26-18-13-20-16(12-21(18)31-24(37)19-4-3-5-22(30-19)25(27,28)29)14-35(32-20)15-23(36)34-10-6-17(7-11-34)33-8-1-2-9-33/h3-5,12-14,17H,1-2,6-11,15H2,(H,31,37).
What are the key properties of N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).