5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

C34H47F2N7 — CID 11296279

IUPAC5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCN(C)CC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H47F2N7/c1-39-11-15-41(16-12-39)9-4-10-43(33-37-31-21-29(35)30(36)22-32(31)38-33)28-7-8-34(23-27(34)20-28)26-6-3-5-25(19-26)24-42-17-13-40(2)14-18-42/h3,5-6,19,21-22,27-28H,4,7-18,20,23-24H2,1-2H3,(H,37,38)/t27-,28+,34+/m0/s1
InChIKeyORJXIEFYGFHZJE-HBVNVMGMSA-N
MW591.80 g/mol
LogP4.54
Rot. Bonds9

About 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (PubChem CID 11296279) has the molecular formula C34H47F2N7 and a molecular weight of 591.80 g/mol. Its IUPAC name is 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
PubChem CID11296279
Molecular FormulaC34H47F2N7
Molecular Weight591.80 g/mol
Exact Mass591.39
IUPAC Name5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCN(C)CC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H47F2N7/c1-39-11-15-41(16-12-39)9-4-10-43(33-37-31-21-29(35)30(36)22-32(31)38-33)28-7-8-34(23-27(34)20-28)26-6-3-5-25(19-26)24-42-17-13-40(2)14-18-42/h3,5-6,19,21-22,27-28H,4,7-18,20,23-24H2,1-2H3,(H,37,38)/t27-,28+,34+/m0/s1
InChIKeyORJXIEFYGFHZJE-HBVNVMGMSA-N
XLogP4.54
TPSA44.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.80
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The IUPAC name of 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (CID 11296279) is 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCN(C)CC5)c4)C[C@@H]3C2)CC1.
What is the InChIKey of 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The InChIKey is ORJXIEFYGFHZJE-HBVNVMGMSA-N. The full InChI is InChI=1S/C34H47F2N7/c1-39-11-15-41(16-12-39)9-4-10-43(33-37-31-21-29(35)30(36)22-32(31)38-33)28-7-8-34(23-27(34)20-28)26-6-3-5-25(19-26)24-42-17-13-40(2)14-18-42/h3,5-6,19,21-22,27-28H,4,7-18,20,23-24H2,1-2H3,(H,37,38)/t27-,28+,34+/m0/s1.
What are the key properties of 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine has a molecular weight of 591.80 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-[(1R,3R,6S)-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11296279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).