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

C34H46F2N6 — CID 11410594

IUPAC5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCCC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H46F2N6/c1-39-15-17-40(18-16-39)13-6-14-42(33-37-31-21-29(35)30(36)22-32(31)38-33)28-9-10-34(23-27(34)20-28)26-8-5-7-25(19-26)24-41-11-3-2-4-12-41/h5,7-8,19,21-22,27-28H,2-4,6,9-18,20,23-24H2,1H3,(H,37,38)/t27-,28+,34+/m0/s1
InChIKeyMHCFNPUPBDQPNI-HBVNVMGMSA-N
MW576.78 g/mol
LogP5.78
Rot. Bonds9

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

5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (PubChem CID 11410594) has the molecular formula C34H46F2N6 and a molecular weight of 576.78 g/mol. Its IUPAC name is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
PubChem CID11410594
Molecular FormulaC34H46F2N6
Molecular Weight576.78 g/mol
Exact Mass576.38
IUPAC Name5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCCC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H46F2N6/c1-39-15-17-40(18-16-39)13-6-14-42(33-37-31-21-29(35)30(36)22-32(31)38-33)28-9-10-34(23-27(34)20-28)26-8-5-7-25(19-26)24-41-11-3-2-4-12-41/h5,7-8,19,21-22,27-28H,2-4,6,9-18,20,23-24H2,1H3,(H,37,38)/t27-,28+,34+/m0/s1
InChIKeyMHCFNPUPBDQPNI-HBVNVMGMSA-N
XLogP5.78
TPSA41.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?
The IUPAC name of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (CID 11410594) is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine is CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCCC5)c4)C[C@@H]3C2)CC1.
What is the InChIKey of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?
The InChIKey is MHCFNPUPBDQPNI-HBVNVMGMSA-N. The full InChI is InChI=1S/C34H46F2N6/c1-39-15-17-40(18-16-39)13-6-14-42(33-37-31-21-29(35)30(36)22-32(31)38-33)28-9-10-34(23-27(34)20-28)26-8-5-7-25(19-26)24-41-11-3-2-4-12-41/h5,7-8,19,21-22,27-28H,2-4,6,9-18,20,23-24H2,1H3,(H,37,38)/t27-,28+,34+/m0/s1.
What are the key properties of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?
5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine has a molecular weight of 576.78 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(piperidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11410594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).