1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile

C21H23ClF3N5 — CID 169215645

IUPAC1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CC1(CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF3N5/c22-15-1-2-16(23)19-18(15)27-17(28-19)10-29-8-13-7-14(9-29)30(13)12-20(11-26)3-5-21(24,25)6-4-20/h1-2,13-14H,3-10,12H2,(H,27,28)
InChIKeyPQVXGPWYIMDSKX-UHFFFAOYSA-N
MW437.90 g/mol
LogP4.33
Rot. Bonds4

About 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile

1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile (PubChem CID 169215645) has the molecular formula C21H23ClF3N5 and a molecular weight of 437.90 g/mol. Its IUPAC name is 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
PubChem CID169215645
Molecular FormulaC21H23ClF3N5
Molecular Weight437.90 g/mol
Exact Mass437.16
IUPAC Name1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CC1(CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF3N5/c22-15-1-2-16(23)19-18(15)27-17(28-19)10-29-8-13-7-14(9-29)30(13)12-20(11-26)3-5-21(24,25)6-4-20/h1-2,13-14H,3-10,12H2,(H,27,28)
InChIKeyPQVXGPWYIMDSKX-UHFFFAOYSA-N
XLogP4.33
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile?
The IUPAC name of 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile (CID 169215645) is 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile is N#CC1(CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)CCC(F)(F)CC1.
What is the InChIKey of 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile?
The InChIKey is PQVXGPWYIMDSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5/c22-15-1-2-16(23)19-18(15)27-17(28-19)10-29-8-13-7-14(9-29)30(13)12-20(11-26)3-5-21(24,25)6-4-20/h1-2,13-14H,3-10,12H2,(H,27,28).
What are the key properties of 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile?
1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile has a molecular weight of 437.90 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile is sourced from PubChem (CID 169215645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).