8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide

C36H41F4N7O3 — CID 178084362

IUPAC8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide
SMILESCCc1nc(C)c(-c2cc(F)c(COCC3CC3)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)c(C)n1.NC=O
InChIInChI=1S/C35H38F4N6O2.CH3NO/c1-4-29-40-19(2)30(20(3)41-29)23-15-26(36)25(18-47-17-21-5-6-21)27(16-23)45-13-11-34(12-14-45)33(46)43-32(44-34)24-9-10-28(35(37,38)39)42-31(24)22-7-8-22;2-1-3/h9-10,15-16,21-22H,4-8,11-14,17-18H2,1-3H3,(H,43,44,46);1H,(H2,2,3)
InChIKeyJDZYDKYWLHPKTO-UHFFFAOYSA-N
MW695.76 g/mol
LogP5.70
Rot. Bonds9

About 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide

8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide (PubChem CID 178084362) has the molecular formula C36H41F4N7O3 and a molecular weight of 695.76 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide
PubChem CID178084362
Molecular FormulaC36H41F4N7O3
Molecular Weight695.76 g/mol
Exact Mass695.32
IUPAC Name8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide
SMILESCCc1nc(C)c(-c2cc(F)c(COCC3CC3)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)c(C)n1.NC=O
InChIInChI=1S/C35H38F4N6O2.CH3NO/c1-4-29-40-19(2)30(20(3)41-29)23-15-26(36)25(18-47-17-21-5-6-21)27(16-23)45-13-11-34(12-14-45)33(46)43-32(44-34)24-9-10-28(35(37,38)39)42-31(24)22-7-8-22;2-1-3/h9-10,15-16,21-22H,4-8,11-14,17-18H2,1-3H3,(H,43,44,46);1H,(H2,2,3)
InChIKeyJDZYDKYWLHPKTO-UHFFFAOYSA-N
XLogP5.70
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide?
The IUPAC name of 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide (CID 178084362) is 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide.
What is the SMILES notation for 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide?
The canonical SMILES for 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide is CCc1nc(C)c(-c2cc(F)c(COCC3CC3)c(N3CCC4(CC3)N=C(c3ccc(C(F)(F)F)nc3C3CC3)NC4=O)c2)c(C)n1.NC=O.
What is the InChIKey of 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide?
The InChIKey is JDZYDKYWLHPKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N6O2.CH3NO/c1-4-29-40-19(2)30(20(3)41-29)23-15-26(36)25(18-47-17-21-5-6-21)27(16-23)45-13-11-34(12-14-45)33(46)43-32(44-34)24-9-10-28(35(37,38)39)42-31(24)22-7-8-22;2-1-3/h9-10,15-16,21-22H,4-8,11-14,17-18H2,1-3H3,(H,43,44,46);1H,(H2,2,3).
What are the key properties of 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide?
8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide has a molecular weight of 695.76 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxymethyl)-5-(2-ethyl-4,6-dimethylpyrimidin-5-yl)-3-fluorophenyl]-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formamide is sourced from PubChem (CID 178084362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).