tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate

C31H33ClFN5O2 — CID 90413498

IUPACtert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)C1
InChIInChI=1S/C31H33ClFN5O2/c1-30(2,3)40-29(39)37-10-9-31(18-37)14-23(15-31)36-28-13-24(25(32)16-34-28)21-7-8-26-27(12-21)38(19-35-26)17-20-5-4-6-22(33)11-20/h4-8,11-13,16,19,23H,9-10,14-15,17-18H2,1-3H3,(H,34,36)
InChIKeyXXMYETLJWNSGTN-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.14
Rot. Bonds5

About tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 90413498) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID90413498
Molecular FormulaC31H33ClFN5O2
Molecular Weight562.09 g/mol
Exact Mass561.23
IUPAC Nametert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)C1
InChIInChI=1S/C31H33ClFN5O2/c1-30(2,3)40-29(39)37-10-9-31(18-37)14-23(15-31)36-28-13-24(25(32)16-34-28)21-7-8-26-27(12-21)38(19-35-26)17-20-5-4-6-22(33)11-20/h4-8,11-13,16,19,23H,9-10,14-15,17-18H2,1-3H3,(H,34,36)
InChIKeyXXMYETLJWNSGTN-UHFFFAOYSA-N
XLogP7.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate (CID 90413498) is tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)C1.
What is the InChIKey of tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is XXMYETLJWNSGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-30(2,3)40-29(39)37-10-9-31(18-37)14-23(15-31)36-28-13-24(25(32)16-34-28)21-7-8-26-27(12-21)38(19-35-26)17-20-5-4-6-22(33)11-20/h4-8,11-13,16,19,23H,9-10,14-15,17-18H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 90413498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).