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

C21H24N4O3S — CID 138561553

IUPACN-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCS(=O)(=O)C(N)c1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C21H24N4O3S/c1-2-11-29(27,28)19(22)14-5-3-13(4-6-14)17-12-18(25-21(26)15-7-8-15)24-20-16(17)9-10-23-20/h3-6,9-10,12,15,19H,2,7-8,11,22H2,1H3,(H2,23,24,25,26)
InChIKeyASAFLJCVUUBDBU-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.36
Rot. Bonds7

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

N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561553) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561553
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCS(=O)(=O)C(N)c1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C21H24N4O3S/c1-2-11-29(27,28)19(22)14-5-3-13(4-6-14)17-12-18(25-21(26)15-7-8-15)24-20-16(17)9-10-23-20/h3-6,9-10,12,15,19H,2,7-8,11,22H2,1H3,(H2,23,24,25,26)
InChIKeyASAFLJCVUUBDBU-UHFFFAOYSA-N
XLogP3.36
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561553) is N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCCS(=O)(=O)C(N)c1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1.
What is the InChIKey of N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is ASAFLJCVUUBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-11-29(27,28)19(22)14-5-3-13(4-6-14)17-12-18(25-21(26)15-7-8-15)24-20-16(17)9-10-23-20/h3-6,9-10,12,15,19H,2,7-8,11,22H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).