N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C21H19F4N5O2 — CID 86692581

IUPACN-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C3(F)CCOCC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H19F4N5O2/c1-13-16(12-28-30(13)18-5-2-14(10-27-18)21(23,24)25)19(31)29-15-3-4-17(26-11-15)20(22)6-8-32-9-7-20/h2-5,10-12H,6-9H2,1H3,(H,29,31)
InChIKeyUCYXWNJFFGLXIP-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.22
Rot. Bonds4

About N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 86692581) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID86692581
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC NameN-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C3(F)CCOCC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H19F4N5O2/c1-13-16(12-28-30(13)18-5-2-14(10-27-18)21(23,24)25)19(31)29-15-3-4-17(26-11-15)20(22)6-8-32-9-7-20/h2-5,10-12H,6-9H2,1H3,(H,29,31)
InChIKeyUCYXWNJFFGLXIP-UHFFFAOYSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 86692581) is N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(C3(F)CCOCC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is UCYXWNJFFGLXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-13-16(12-28-30(13)18-5-2-14(10-27-18)21(23,24)25)19(31)29-15-3-4-17(26-11-15)20(22)6-8-32-9-7-20/h2-5,10-12H,6-9H2,1H3,(H,29,31).
What are the key properties of N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86692581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).