5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C30H35F2N5O3S — CID 139440927

IUPAC5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1
InChIInChI=1S/C30H35F2N5O3S/c1-2-26(39)36-12-11-30(17-36)14-20(15-30)37-23-8-3-18(16-33-19-4-6-21(38)7-5-19)13-22(23)34-29(37)35-28(40)25-10-9-24(41-25)27(31)32/h2-3,8-10,13,19-21,27,33,38H,1,4-7,11-12,14-17H2,(H,34,35,40)
InChIKeyUNRUSKKHCUBUIG-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.42
Rot. Bonds8

About 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139440927) has the molecular formula C30H35F2N5O3S and a molecular weight of 583.71 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID139440927
Molecular FormulaC30H35F2N5O3S
Molecular Weight583.71 g/mol
Exact Mass583.24
IUPAC Name5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1
InChIInChI=1S/C30H35F2N5O3S/c1-2-26(39)36-12-11-30(17-36)14-20(15-30)37-23-8-3-18(16-33-19-4-6-21(38)7-5-19)13-22(23)34-29(37)35-28(40)25-10-9-24(41-25)27(31)32/h2-3,8-10,13,19-21,27,33,38H,1,4-7,11-12,14-17H2,(H,34,35,40)
InChIKeyUNRUSKKHCUBUIG-UHFFFAOYSA-N
XLogP5.42
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 139440927) is 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is UNRUSKKHCUBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O3S/c1-2-26(39)36-12-11-30(17-36)14-20(15-30)37-23-8-3-18(16-33-19-4-6-21(38)7-5-19)13-22(23)34-29(37)35-28(40)25-10-9-24(41-25)27(31)32/h2-3,8-10,13,19-21,27,33,38H,1,4-7,11-12,14-17H2,(H,34,35,40).
What are the key properties of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139440927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).