3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

C29H34ClFN6 — CID 11329860

IUPAC3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C29H34ClFN6/c1-35-10-12-36(13-11-35)8-3-9-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-32/h2,4-5,14,16-17,22-23H,3,6-13,15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1
InChIKeyOAEIHQHOGFZFNG-QFWOEDSFSA-N
MW521.08 g/mol
LogP5.18
Rot. Bonds7

About 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 11329860) has the molecular formula C29H34ClFN6 and a molecular weight of 521.08 g/mol. Its IUPAC name is 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID11329860
Molecular FormulaC29H34ClFN6
Molecular Weight521.08 g/mol
Exact Mass520.25
IUPAC Name3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESCN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C29H34ClFN6/c1-35-10-12-36(13-11-35)8-3-9-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-32/h2,4-5,14,16-17,22-23H,3,6-13,15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1
InChIKeyOAEIHQHOGFZFNG-QFWOEDSFSA-N
XLogP5.18
TPSA62.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 11329860) is 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1.
What is the InChIKey of 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is OAEIHQHOGFZFNG-QFWOEDSFSA-N. The full InChI is InChI=1S/C29H34ClFN6/c1-35-10-12-36(13-11-35)8-3-9-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-6-7-29(18-22(29)15-23)21-5-2-4-20(14-21)19-32/h2,4-5,14,16-17,22-23H,3,6-13,15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1.
What are the key properties of 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile?
3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 521.08 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 11329860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).