N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C18H16F2N4O3S — CID 154633710

IUPACN-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESO=CN(c1cc(-c2ccc(NS(=O)(=O)C(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H16F2N4O3S/c19-18(20)28(26,27)23-12-3-1-11(2-4-12)15-9-16(24(10-25)13-5-6-13)22-17-14(15)7-8-21-17/h1-4,7-10,13,18,23H,5-6H2,(H,21,22)
InChIKeyPTAUFQUOKZMUDU-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.32
Rot. Bonds7

About N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633710) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID154633710
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC NameN-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESO=CN(c1cc(-c2ccc(NS(=O)(=O)C(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H16F2N4O3S/c19-18(20)28(26,27)23-12-3-1-11(2-4-12)15-9-16(24(10-25)13-5-6-13)22-17-14(15)7-8-21-17/h1-4,7-10,13,18,23H,5-6H2,(H,21,22)
InChIKeyPTAUFQUOKZMUDU-UHFFFAOYSA-N
XLogP3.32
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633549
N-cyclopropyl-N-[4-[4-(methylsulfamoylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633515
N-cyclopropyl-N-[4-[4-[[4-(tetrazol-1-yl)phenyl]sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633351
2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 154633765
N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633414
N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633743
N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633394
N-cyclopropyl-N-[4-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633861
N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633850
N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide
CID 154633564
N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633411
N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633516

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633710) is N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is O=CN(c1cc(-c2ccc(NS(=O)(=O)C(F)F)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is PTAUFQUOKZMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c19-18(20)28(26,27)23-12-3-1-11(2-4-12)15-9-16(24(10-25)13-5-6-13)22-17-14(15)7-8-21-17/h1-4,7-10,13,18,23H,5-6H2,(H,21,22).
What are the key properties of N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 406.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).