N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine

C25H19ClF3N5 — CID 126539634

IUPACN-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine
SMILESFC(F)(F)c1[nH]nc2ccc(CNCc3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)cc12
InChIInChI=1S/C25H19ClF3N5/c26-19-11-18-7-15(1-3-22(18)32-14-19)8-20-9-17(5-6-31-20)13-30-12-16-2-4-23-21(10-16)24(34-33-23)25(27,28)29/h1-7,9-11,14,30H,8,12-13H2,(H,33,34)
InChIKeyKQEFJYMHZJGRIQ-UHFFFAOYSA-N
MW481.91 g/mol
LogP6.06
Rot. Bonds6

About N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine

N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine (PubChem CID 126539634) has the molecular formula C25H19ClF3N5 and a molecular weight of 481.91 g/mol. Its IUPAC name is N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine
PubChem CID126539634
Molecular FormulaC25H19ClF3N5
Molecular Weight481.91 g/mol
Exact Mass481.13
IUPAC NameN-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine
SMILESFC(F)(F)c1[nH]nc2ccc(CNCc3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)cc12
InChIInChI=1S/C25H19ClF3N5/c26-19-11-18-7-15(1-3-22(18)32-14-19)8-20-9-17(5-6-31-20)13-30-12-16-2-4-23-21(10-16)24(34-33-23)25(27,28)29/h1-7,9-11,14,30H,8,12-13H2,(H,33,34)
InChIKeyKQEFJYMHZJGRIQ-UHFFFAOYSA-N
XLogP6.06
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.91
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine?
The IUPAC name of N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine (CID 126539634) is N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine.
What is the SMILES notation for N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine?
The canonical SMILES for N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine is FC(F)(F)c1[nH]nc2ccc(CNCc3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)cc12.
What is the InChIKey of N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine?
The InChIKey is KQEFJYMHZJGRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5/c26-19-11-18-7-15(1-3-22(18)32-14-19)8-20-9-17(5-6-31-20)13-30-12-16-2-4-23-21(10-16)24(34-33-23)25(27,28)29/h1-7,9-11,14,30H,8,12-13H2,(H,33,34).
What are the key properties of N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine?
N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine has a molecular weight of 481.91 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]methyl]-1-[3-(trifluoromethyl)-2H-indazol-5-yl]methanamine is sourced from PubChem (CID 126539634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).