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

C23H20F2N6O3S — CID 138561097

IUPACN-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)c4ccc(F)c(F)c4)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H20F2N6O3S/c24-19-4-3-16(7-20(19)25)35(33,34)30-11-15(12-30)31-10-14(9-27-31)18-8-21(29-23(32)13-1-2-13)28-22-17(18)5-6-26-22/h3-10,13,15H,1-2,11-12H2,(H2,26,28,29,32)
InChIKeyINBVCPQBDAHBJX-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.30
Rot. Bonds6

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

N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561097) has the molecular formula C23H20F2N6O3S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561097
Molecular FormulaC23H20F2N6O3S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC NameN-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)c4ccc(F)c(F)c4)C3)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H20F2N6O3S/c24-19-4-3-16(7-20(19)25)35(33,34)30-11-15(12-30)31-10-14(9-27-31)18-8-21(29-23(32)13-1-2-13)28-22-17(18)5-6-26-22/h3-10,13,15H,1-2,11-12H2,(H2,26,28,29,32)
InChIKeyINBVCPQBDAHBJX-UHFFFAOYSA-N
XLogP3.30
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.30
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-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561097) is N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2cnn(C3CN(S(=O)(=O)c4ccc(F)c(F)c4)C3)c2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is INBVCPQBDAHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3S/c24-19-4-3-16(7-20(19)25)35(33,34)30-11-15(12-30)31-10-14(9-27-31)18-8-21(29-23(32)13-1-2-13)28-22-17(18)5-6-26-22/h3-10,13,15H,1-2,11-12H2,(H2,26,28,29,32).
What are the key properties of N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 498.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[1-(3,4-difluorophenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).