N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C18H17F3N6O3S — CID 138560838

IUPACN-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C(F)(F)F)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H17F3N6O3S/c19-18(20,21)31(29,30)26-8-12(9-26)27-7-11(6-23-27)14-5-15(25-17(28)10-1-2-10)24-16-13(14)3-4-22-16/h3-7,10,12H,1-2,8-9H2,(H2,22,24,25,28)
InChIKeyBRGIGYFRYZTETD-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.48
Rot. Bonds5

About N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560838) has the molecular formula C18H17F3N6O3S and a molecular weight of 454.43 g/mol. Its IUPAC name is N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560838
Molecular FormulaC18H17F3N6O3S
Molecular Weight454.43 g/mol
Exact Mass454.10
IUPAC NameN-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C(F)(F)F)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H17F3N6O3S/c19-18(20,21)31(29,30)26-8-12(9-26)27-7-11(6-23-27)14-5-15(25-17(28)10-1-2-10)24-16-13(14)3-4-22-16/h3-7,10,12H,1-2,8-9H2,(H2,22,24,25,28)
InChIKeyBRGIGYFRYZTETD-UHFFFAOYSA-N
XLogP2.48
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560838) is N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)C(F)(F)F)C3)c2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is BRGIGYFRYZTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3S/c19-18(20,21)31(29,30)26-8-12(9-26)27-7-11(6-23-27)14-5-15(25-17(28)10-1-2-10)24-16-13(14)3-4-22-16/h3-7,10,12H,1-2,8-9H2,(H2,22,24,25,28).
What are the key properties of N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 454.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).