N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H15ClF3N7O2 — CID 134610114

IUPACN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c24-17-7-14(9-29-21(17)33-11-13(12-35)8-30-33)32-22(36)16-10-31-34(20(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-11,35H,12H2,(H,32,36)
InChIKeyKREDTQGEYULTDW-UHFFFAOYSA-N
MW513.87 g/mol
LogP4.42
Rot. Bonds5

About N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610114) has the molecular formula C23H15ClF3N7O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610114
Molecular FormulaC23H15ClF3N7O2
Molecular Weight513.87 g/mol
Exact Mass513.09
IUPAC NameN-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c24-17-7-14(9-29-21(17)33-11-13(12-35)8-30-33)32-22(36)16-10-31-34(20(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-11,35H,12H2,(H,32,36)
InChIKeyKREDTQGEYULTDW-UHFFFAOYSA-N
XLogP4.42
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610114) is N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2cc(CO)cn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KREDTQGEYULTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c24-17-7-14(9-29-21(17)33-11-13(12-35)8-30-33)32-22(36)16-10-31-34(20(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-11,35H,12H2,(H,32,36).
What are the key properties of N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.87 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-(hydroxymethyl)pyrazol-1-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).