N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H11ClF5N5O2 — CID 134610056

IUPACN-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(OC(F)F)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C20H11ClF5N5O2/c21-14-5-11(7-28-18(14)33-19(22)23)30-17(32)13-8-29-31(16(13)20(24,25)26)15-9-27-6-10-3-1-2-4-12(10)15/h1-9,19H,(H,30,32)
InChIKeyBJOUURWOEAHJQN-UHFFFAOYSA-N
MW483.78 g/mol
LogP5.34
Rot. Bonds5

About N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610056) has the molecular formula C20H11ClF5N5O2 and a molecular weight of 483.78 g/mol. Its IUPAC name is N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610056
Molecular FormulaC20H11ClF5N5O2
Molecular Weight483.78 g/mol
Exact Mass483.05
IUPAC NameN-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(OC(F)F)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F
InChIInChI=1S/C20H11ClF5N5O2/c21-14-5-11(7-28-18(14)33-19(22)23)30-17(32)13-8-29-31(16(13)20(24,25)26)15-9-27-6-10-3-1-2-4-12(10)15/h1-9,19H,(H,30,32)
InChIKeyBJOUURWOEAHJQN-UHFFFAOYSA-N
XLogP5.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610056) is N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(OC(F)F)c(Cl)c1)c1cnn(-c2cncc3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BJOUURWOEAHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N5O2/c21-14-5-11(7-28-18(14)33-19(22)23)30-17(32)13-8-29-31(16(13)20(24,25)26)15-9-27-6-10-3-1-2-4-12(10)15/h1-9,19H,(H,30,32).
What are the key properties of N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 483.78 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).