1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C24H21F2N7OS — CID 71678126

IUPAC1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3c(F)c(F)ccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C24H21F2N7OS/c1-14-11-32(9-10-33(14)18(34)12-31-8-6-15-3-2-7-27-23(15)31)24-21(28-13-35-24)22-29-17-5-4-16(25)19(26)20(17)30-22/h2-8,13-14H,9-12H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyYSQZCRLSESPXRC-CQSZACIVSA-N
MW493.54 g/mol
LogP4.05
Rot. Bonds4

About 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 71678126) has the molecular formula C24H21F2N7OS and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
PubChem CID71678126
Molecular FormulaC24H21F2N7OS
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Name1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3c(F)c(F)ccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C24H21F2N7OS/c1-14-11-32(9-10-33(14)18(34)12-31-8-6-15-3-2-7-27-23(15)31)24-21(28-13-35-24)22-29-17-5-4-16(25)19(26)20(17)30-22/h2-8,13-14H,9-12H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyYSQZCRLSESPXRC-CQSZACIVSA-N
XLogP4.05
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 71678126) is 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3c(F)c(F)ccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The InChIKey is YSQZCRLSESPXRC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21F2N7OS/c1-14-11-32(9-10-33(14)18(34)12-31-8-6-15-3-2-7-27-23(15)31)24-21(28-13-35-24)22-29-17-5-4-16(25)19(26)20(17)30-22/h2-8,13-14H,9-12H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 493.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 71678126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).