N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide

C21H18F3N7O2 — CID 122638502

IUPACN-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(c1ccco1)N(c1cn[nH]c1)c1cn(C2CN(CC(F)(F)F)C2)nc1-c1ccccn1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)13-29-10-15(11-29)30-12-17(19(28-30)16-4-1-2-6-25-16)31(14-8-26-27-9-14)20(32)18-5-3-7-33-18/h1-9,12,15H,10-11,13H2,(H,26,27)
InChIKeyHJIGUGSHASYAGI-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.66
Rot. Bonds6

About N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide

N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 122638502) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID122638502
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC NameN-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(c1ccco1)N(c1cn[nH]c1)c1cn(C2CN(CC(F)(F)F)C2)nc1-c1ccccn1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)13-29-10-15(11-29)30-12-17(19(28-30)16-4-1-2-6-25-16)31(14-8-26-27-9-14)20(32)18-5-3-7-33-18/h1-9,12,15H,10-11,13H2,(H,26,27)
InChIKeyHJIGUGSHASYAGI-UHFFFAOYSA-N
XLogP3.66
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide (CID 122638502) is N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide is O=C(c1ccco1)N(c1cn[nH]c1)c1cn(C2CN(CC(F)(F)F)C2)nc1-c1ccccn1.
What is the InChIKey of N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is HJIGUGSHASYAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)13-29-10-15(11-29)30-12-17(19(28-30)16-4-1-2-6-25-16)31(14-8-26-27-9-14)20(32)18-5-3-7-33-18/h1-9,12,15H,10-11,13H2,(H,26,27).
What are the key properties of N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide?
N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 122638502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).