[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

C22H22N6O3S — CID 24750292

IUPAC[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m1/s1
InChIKeyARHPJYQUPRCXQA-MRXNPFEDSA-N
MW450.52 g/mol
LogP2.28
Rot. Bonds4

About [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24750292) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID24750292
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m1/s1
InChIKeyARHPJYQUPRCXQA-MRXNPFEDSA-N
XLogP2.28
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24750292) is [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)nccc12.
What is the InChIKey of [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is ARHPJYQUPRCXQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-16-14-26(22(29)17-5-3-2-4-6-17)11-12-28(16)32(30,31)19-13-25-20-18(19)7-8-24-21(20)27-10-9-23-15-27/h2-10,13,15-16,25H,11-12,14H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 450.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24750292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).