N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine

C40H34FN7S — CID 129301513

IUPACN-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2cn(-c3ccccc3)nc2-c2ccc(-c3ccc(Cn4cnc5cc(C)c(C)cc54)c(F)c3)s2)nc2ccccc21
InChIInChI=1S/C40H34FN7S/c1-4-18-47-35-13-9-8-12-33(35)44-40(47)42-22-30-24-48(31-10-6-5-7-11-31)45-39(30)38-17-16-37(49-38)28-14-15-29(32(41)21-28)23-46-25-43-34-19-26(2)27(3)20-36(34)46/h4-17,19-21,24-25H,1,18,22-23H2,2-3H3,(H,42,44)
InChIKeyXUBOXZJQVYYRJM-UHFFFAOYSA-N
MW663.83 g/mol
LogP9.57
Rot. Bonds10

About N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine

N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine (PubChem CID 129301513) has the molecular formula C40H34FN7S and a molecular weight of 663.83 g/mol. Its IUPAC name is N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine
PubChem CID129301513
Molecular FormulaC40H34FN7S
Molecular Weight663.83 g/mol
Exact Mass663.26
IUPAC NameN-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2cn(-c3ccccc3)nc2-c2ccc(-c3ccc(Cn4cnc5cc(C)c(C)cc54)c(F)c3)s2)nc2ccccc21
InChIInChI=1S/C40H34FN7S/c1-4-18-47-35-13-9-8-12-33(35)44-40(47)42-22-30-24-48(31-10-6-5-7-11-31)45-39(30)38-17-16-37(49-38)28-14-15-29(32(41)21-28)23-46-25-43-34-19-26(2)27(3)20-36(34)46/h4-17,19-21,24-25H,1,18,22-23H2,2-3H3,(H,42,44)
InChIKeyXUBOXZJQVYYRJM-UHFFFAOYSA-N
XLogP9.57
TPSA65.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine?
The IUPAC name of N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine (CID 129301513) is N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine.
What is the SMILES notation for N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine?
The canonical SMILES for N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine is C=CCn1c(NCc2cn(-c3ccccc3)nc2-c2ccc(-c3ccc(Cn4cnc5cc(C)c(C)cc54)c(F)c3)s2)nc2ccccc21.
What is the InChIKey of N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine?
The InChIKey is XUBOXZJQVYYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34FN7S/c1-4-18-47-35-13-9-8-12-33(35)44-40(47)42-22-30-24-48(31-10-6-5-7-11-31)45-39(30)38-17-16-37(49-38)28-14-15-29(32(41)21-28)23-46-25-43-34-19-26(2)27(3)20-36(34)46/h4-17,19-21,24-25H,1,18,22-23H2,2-3H3,(H,42,44).
What are the key properties of N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine?
N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine has a molecular weight of 663.83 g/mol, XLogP of 9.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-fluorophenyl]thiophen-2-yl]-1-phenylpyrazol-4-yl]methyl]-1-prop-2-enylbenzimidazol-2-amine is sourced from PubChem (CID 129301513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).