4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine

C29H31ClFN5 — CID 90416072

IUPAC4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCC6CC6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C29H31ClFN5/c30-26-16-33-29(35-24-9-7-23(8-10-24)32-15-19-4-5-19)14-25(26)21-6-11-27-28(13-21)36(18-34-27)17-20-2-1-3-22(31)12-20/h1-3,6,11-14,16,18-19,23-24,32H,4-5,7-10,15,17H2,(H,33,35)
InChIKeyPQSFWFZCVBXHFN-UHFFFAOYSA-N
MW504.05 g/mol
LogP6.66
Rot. Bonds8

About 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine (PubChem CID 90416072) has the molecular formula C29H31ClFN5 and a molecular weight of 504.05 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine
PubChem CID90416072
Molecular FormulaC29H31ClFN5
Molecular Weight504.05 g/mol
Exact Mass503.23
IUPAC Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCC6CC6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C29H31ClFN5/c30-26-16-33-29(35-24-9-7-23(8-10-24)32-15-19-4-5-19)14-25(26)21-6-11-27-28(13-21)36(18-34-27)17-20-2-1-3-22(31)12-20/h1-3,6,11-14,16,18-19,23-24,32H,4-5,7-10,15,17H2,(H,33,35)
InChIKeyPQSFWFZCVBXHFN-UHFFFAOYSA-N
XLogP6.66
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine (CID 90416072) is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCC6CC6)CC5)ncc4Cl)cc32)c1.
What is the InChIKey of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine?
The InChIKey is PQSFWFZCVBXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5/c30-26-16-33-29(35-24-9-7-23(8-10-24)32-15-19-4-5-19)14-25(26)21-6-11-27-28(13-21)36(18-34-27)17-20-2-1-3-22(31)12-20/h1-3,6,11-14,16,18-19,23-24,32H,4-5,7-10,15,17H2,(H,33,35).
What are the key properties of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine has a molecular weight of 504.05 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 90416072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).