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

C23H18N6OS — CID 138572291

IUPACN-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESN#Cc1ccc(SNc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)cn1
InChIInChI=1S/C23H18N6OS/c24-12-17-7-8-18(13-26-17)31-29-16-5-3-14(4-6-16)20-11-21(28-23(30)15-1-2-15)27-22-19(20)9-10-25-22/h3-11,13,15,29H,1-2H2,(H2,25,27,28,30)
InChIKeyQCAJHZHYFFQLNN-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.96
Rot. Bonds6

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

N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138572291) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138572291
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC NameN-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESN#Cc1ccc(SNc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)cn1
InChIInChI=1S/C23H18N6OS/c24-12-17-7-8-18(13-26-17)31-29-16-5-3-14(4-6-16)20-11-21(28-23(30)15-1-2-15)27-22-19(20)9-10-25-22/h3-11,13,15,29H,1-2H2,(H2,25,27,28,30)
InChIKeyQCAJHZHYFFQLNN-UHFFFAOYSA-N
XLogP4.96
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
N-[4-[4-[(6-methoxy-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 138572373
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-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565848
4-[4-[(6-chloro-3-pyridinyl)-sulfinoamino]phenyl]-6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridine
CID 175062717
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-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804
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-(oxolan-3-ylmethylsulfanyloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572574
4-[4-[(6-cyano-3-pyridinyl)-sulfinoamino]phenyl]-2-(cyclopropanecarbonylamino)-7H-pyrrolo[2,3-d]pyrimidine
CID 175345311

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138572291) is N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is N#Cc1ccc(SNc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)cn1.
What is the InChIKey of N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is QCAJHZHYFFQLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c24-12-17-7-8-18(13-26-17)31-29-16-5-3-14(4-6-16)20-11-21(28-23(30)15-1-2-15)27-22-19(20)9-10-25-22/h3-11,13,15,29H,1-2H2,(H2,25,27,28,30).
What are the key properties of N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 426.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138572291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).