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

C22H21FN6O3S — CID 73352185

IUPAC[(3S)-4-[(4-fluoro-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)ncc(F)c12
InChIInChI=1S/C22H21FN6O3S/c1-15-13-27(22(30)16-5-3-2-4-6-16)9-10-29(15)33(31,32)18-12-25-20-19(18)17(23)11-26-21(20)28-8-7-24-14-28/h2-8,11-12,14-15,25H,9-10,13H2,1H3/t15-/m0/s1
InChIKeyRASBPZQXUFEKOD-HNNXBMFYSA-N
MW468.51 g/mol
LogP2.42
Rot. Bonds4

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

[(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 73352185) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID73352185
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name[(3S)-4-[(4-fluoro-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)ncc(F)c12
InChIInChI=1S/C22H21FN6O3S/c1-15-13-27(22(30)16-5-3-2-4-6-16)9-10-29(15)33(31,32)18-12-25-20-19(18)17(23)11-26-21(20)28-8-7-24-14-28/h2-8,11-12,14-15,25H,9-10,13H2,1H3/t15-/m0/s1
InChIKeyRASBPZQXUFEKOD-HNNXBMFYSA-N
XLogP2.42
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 73352185) is [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-4-[(4-fluoro-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)ncc(F)c12.
What is the InChIKey of [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is RASBPZQXUFEKOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-15-13-27(22(30)16-5-3-2-4-6-16)9-10-29(15)33(31,32)18-12-25-20-19(18)17(23)11-26-21(20)28-8-7-24-14-28/h2-8,11-12,14-15,25H,9-10,13H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 468.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 73352185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).