N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H18ClF3N8O2 — CID 135132319

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3nc([C@@H]4CCCO4)ccc23)c1C(F)(F)F
InChIInChI=1S/C25H18ClF3N8O2/c26-17-11-14(12-30-23(17)37-31-8-9-32-37)34-24(38)16-13-33-36(22(16)25(27,28)29)20-4-1-3-18-15(20)6-7-19(35-18)21-5-2-10-39-21/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,34,38)/t21-/m0/s1
InChIKeyWDHBEXDUIQCHKC-NRFANRHFSA-N
MW554.92 g/mol
LogP5.17
Rot. Bonds5

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135132319) has the molecular formula C25H18ClF3N8O2 and a molecular weight of 554.92 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135132319
Molecular FormulaC25H18ClF3N8O2
Molecular Weight554.92 g/mol
Exact Mass554.12
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3nc([C@@H]4CCCO4)ccc23)c1C(F)(F)F
InChIInChI=1S/C25H18ClF3N8O2/c26-17-11-14(12-30-23(17)37-31-8-9-32-37)34-24(38)16-13-33-36(22(16)25(27,28)29)20-4-1-3-18-15(20)6-7-19(35-18)21-5-2-10-39-21/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,34,38)/t21-/m0/s1
InChIKeyWDHBEXDUIQCHKC-NRFANRHFSA-N
XLogP5.17
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135132319) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3nc([C@@H]4CCCO4)ccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WDHBEXDUIQCHKC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18ClF3N8O2/c26-17-11-14(12-30-23(17)37-31-8-9-32-37)34-24(38)16-13-33-36(22(16)25(27,28)29)20-4-1-3-18-15(20)6-7-19(35-18)21-5-2-10-39-21/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,34,38)/t21-/m0/s1.
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 554.92 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-[(2S)-oxolan-2-yl]quinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135132319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).