N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide

C35H40F3N7O4 — CID 178084389

IUPACN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2CC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1
InChIInChI=1S/C35H40F3N7O4/c1-18-14-22(33(47)44-32(40)25-10-11-27(35(36,37)38)42-31(25)20-4-5-20)12-13-45(18)26-15-21(6-7-23(26)17-49-24-8-9-24)30-19(2)41-29(16-28(39)46)43-34(30)48-3/h6-7,10-11,15,18,20,22,24H,4-5,8-9,12-14,16-17H2,1-3H3,(H2,39,46)(H2,40,44,47)
InChIKeyKQWZBDXQMXEGLU-UHFFFAOYSA-N
MW679.74 g/mol
LogP5.00
Rot. Bonds11

About N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide

N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide (PubChem CID 178084389) has the molecular formula C35H40F3N7O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
PubChem CID178084389
Molecular FormulaC35H40F3N7O4
Molecular Weight679.74 g/mol
Exact Mass679.31
IUPAC NameN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
SMILESCOc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2CC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1
InChIInChI=1S/C35H40F3N7O4/c1-18-14-22(33(47)44-32(40)25-10-11-27(35(36,37)38)42-31(25)20-4-5-20)12-13-45(18)26-15-21(6-7-23(26)17-49-24-8-9-24)30-19(2)41-29(16-28(39)46)43-34(30)48-3/h6-7,10-11,15,18,20,22,24H,4-5,8-9,12-14,16-17H2,1-3H3,(H2,39,46)(H2,40,44,47)
InChIKeyKQWZBDXQMXEGLU-UHFFFAOYSA-N
XLogP5.00
TPSA158.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.74
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide (CID 178084389) is N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide is COc1nc(CC(N)=O)nc(C)c1-c1ccc(COC2CC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1.
What is the InChIKey of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is KQWZBDXQMXEGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O4/c1-18-14-22(33(47)44-32(40)25-10-11-27(35(36,37)38)42-31(25)20-4-5-20)12-13-45(18)26-15-21(6-7-23(26)17-49-24-8-9-24)30-19(2)41-29(16-28(39)46)43-34(30)48-3/h6-7,10-11,15,18,20,22,24H,4-5,8-9,12-14,16-17H2,1-3H3,(H2,39,46)(H2,40,44,47).
What are the key properties of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide?
N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4-methoxy-6-methylpyrimidin-5-yl]-2-(cyclopropyloxymethyl)phenyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 178084389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).