3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide

C23H18F3N7O3 — CID 168849961

IUPAC3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccccn2)n[nH]c1-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)36-16-10-8-15(9-11-16)30-22(35)29-14-6-4-13(5-7-14)19-18(20(27)34)21(33-32-19)31-17-3-1-2-12-28-17/h1-12H,(H2,27,34)(H2,29,30,35)(H2,28,31,32,33)
InChIKeyVFHVKGMEBBDMRC-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.86
Rot. Bonds7

About 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide

3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 168849961) has the molecular formula C23H18F3N7O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide
PubChem CID168849961
Molecular FormulaC23H18F3N7O3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccccn2)n[nH]c1-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)36-16-10-8-15(9-11-16)30-22(35)29-14-6-4-13(5-7-14)19-18(20(27)34)21(33-32-19)31-17-3-1-2-12-28-17/h1-12H,(H2,27,34)(H2,29,30,35)(H2,28,31,32,33)
InChIKeyVFHVKGMEBBDMRC-UHFFFAOYSA-N
XLogP4.86
TPSA147.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide (CID 168849961) is 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide is NC(=O)c1c(Nc2ccccn2)n[nH]c1-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is VFHVKGMEBBDMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3/c24-23(25,26)36-16-10-8-15(9-11-16)30-22(35)29-14-6-4-13(5-7-14)19-18(20(27)34)21(33-32-19)31-17-3-1-2-12-28-17/h1-12H,(H2,27,34)(H2,29,30,35)(H2,28,31,32,33).
What are the key properties of 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide?
3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 497.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168849961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).