N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C24H28N4O3S — CID 138565848

IUPACN-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(NS(=O)(=O)CC3CCCCC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C24H28N4O3S/c29-24(18-6-7-18)27-22-14-21(20-12-13-25-23(20)26-22)17-8-10-19(11-9-17)28-32(30,31)15-16-4-2-1-3-5-16/h8-14,16,18,28H,1-7,15H2,(H2,25,26,27,29)
InChIKeyDERYFKXBSOKZSA-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.90
Rot. Bonds7

About N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138565848) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138565848
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(NS(=O)(=O)CC3CCCCC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C24H28N4O3S/c29-24(18-6-7-18)27-22-14-21(20-12-13-25-23(20)26-22)17-8-10-19(11-9-17)28-32(30,31)15-16-4-2-1-3-5-16/h8-14,16,18,28H,1-7,15H2,(H2,25,26,27,29)
InChIKeyDERYFKXBSOKZSA-UHFFFAOYSA-N
XLogP4.90
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560689
N-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138563380
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804
N-[4-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560723
N-[4-[4-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560779
N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572264
N-[4-[4-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572574
N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572291

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138565848) is N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2ccc(NS(=O)(=O)CC3CCCCC3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is DERYFKXBSOKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-24(18-6-7-18)27-22-14-21(20-12-13-25-23(20)26-22)17-8-10-19(11-9-17)28-32(30,31)15-16-4-2-1-3-5-16/h8-14,16,18,28H,1-7,15H2,(H2,25,26,27,29).
What are the key properties of N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138565848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).