2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide

C28H28F2N8O — CID 143527199

IUPAC2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2cc3nc(Nc4ccccc4C(C)(F)F)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C28H28F2N8O/c1-28(29,30)20-5-3-4-6-22(20)33-27-34-23-14-19(25(15-24(23)35-27)38-11-9-37(2)10-12-38)26(39)32-18-7-8-21-17(13-18)16-31-36-21/h3-8,13-16H,9-12H2,1-2H3,(H,31,36)(H,32,39)(H2,33,34,35)
InChIKeyCMBBTJMVDWVZRV-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.30
Rot. Bonds6

About 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide

2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 143527199) has the molecular formula C28H28F2N8O and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
PubChem CID143527199
Molecular FormulaC28H28F2N8O
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(c2cc3nc(Nc4ccccc4C(C)(F)F)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C28H28F2N8O/c1-28(29,30)20-5-3-4-6-22(20)33-27-34-23-14-19(25(15-24(23)35-27)38-11-9-37(2)10-12-38)26(39)32-18-7-8-21-17(13-18)16-31-36-21/h3-8,13-16H,9-12H2,1-2H3,(H,31,36)(H,32,39)(H2,33,34,35)
InChIKeyCMBBTJMVDWVZRV-UHFFFAOYSA-N
XLogP5.30
TPSA104.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
CID 143527229
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
CID 59522569
2-[(1-cyclopentylimidazol-2-yl)amino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide
CID 58970721
6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
CID 143527196
6-chloro-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-1H-benzimidazole-5-carboxamide
CID 59522614
tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate
CID 89340293
2-fluoro-N-(1H-indazol-5-yl)benzamide
CID 5078247
N-[2-(2-propan-2-ylanilino)-3H-benzimidazol-5-yl]-1H-indazole-6-carboxamide
CID 59522562
2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid
CID 143527217
N-(1H-indazol-5-yl)-2-pyrazol-1-ylbenzamide
CID 87000919
2-fluoro-N-(1H-indazol-5-yl)-4-methylbenzamide
CID 79771081
N-(1,3-benzothiazol-6-yl)-2-[(3-methyl-2-pyridinyl)amino]-6-piperazin-1-yl-3H-benzimidazole-5-carboxamide
CID 59522621

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide (CID 143527199) is 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide is CN1CCN(c2cc3nc(Nc4ccccc4C(C)(F)F)[nH]c3cc2C(=O)Nc2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is CMBBTJMVDWVZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O/c1-28(29,30)20-5-3-4-6-22(20)33-27-34-23-14-19(25(15-24(23)35-27)38-11-9-37(2)10-12-38)26(39)32-18-7-8-21-17(13-18)16-31-36-21/h3-8,13-16H,9-12H2,1-2H3,(H,31,36)(H,32,39)(H2,33,34,35).
What are the key properties of 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide?
2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-5-yl)-6-(4-methylpiperazin-1-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143527199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).