6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane

C29H38F3N7O — CID 153380950

IUPAC6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane
SMILESC.CC.CCC#CC1(c2cc(C(F)(F)F)cc(C(=O)N(CC3CC3)C(C)C3N=CNN3c3ncccn3)n2)CC1
InChIInChI=1S/C26H28F3N7O.C2H6.CH4/c1-3-4-8-25(9-10-25)21-14-19(26(27,28)29)13-20(34-21)23(37)35(15-18-6-7-18)17(2)22-32-16-33-36(22)24-30-11-5-12-31-24;1-2;/h5,11-14,16-18,22H,3,6-7,9-10,15H2,1-2H3,(H,32,33);1-2H3;1H4
InChIKeyOIHIJCNWNLELBT-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.62
Rot. Bonds7

About 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane

6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane (PubChem CID 153380950) has the molecular formula C29H38F3N7O and a molecular weight of 557.67 g/mol. Its IUPAC name is 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane.

Molecular Properties

Compound Name6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane
PubChem CID153380950
Molecular FormulaC29H38F3N7O
Molecular Weight557.67 g/mol
Exact Mass557.31
IUPAC Name6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane
SMILESC.CC.CCC#CC1(c2cc(C(F)(F)F)cc(C(=O)N(CC3CC3)C(C)C3N=CNN3c3ncccn3)n2)CC1
InChIInChI=1S/C26H28F3N7O.C2H6.CH4/c1-3-4-8-25(9-10-25)21-14-19(26(27,28)29)13-20(34-21)23(37)35(15-18-6-7-18)17(2)22-32-16-33-36(22)24-30-11-5-12-31-24;1-2;/h5,11-14,16-18,22H,3,6-7,9-10,15H2,1-2H3,(H,32,33);1-2H3;1H4
InChIKeyOIHIJCNWNLELBT-UHFFFAOYSA-N
XLogP5.62
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane?
The IUPAC name of 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane (CID 153380950) is 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane.
What is the SMILES notation for 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane?
The canonical SMILES for 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane is C.CC.CCC#CC1(c2cc(C(F)(F)F)cc(C(=O)N(CC3CC3)C(C)C3N=CNN3c3ncccn3)n2)CC1.
What is the InChIKey of 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane?
The InChIKey is OIHIJCNWNLELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O.C2H6.CH4/c1-3-4-8-25(9-10-25)21-14-19(26(27,28)29)13-20(34-21)23(37)35(15-18-6-7-18)17(2)22-32-16-33-36(22)24-30-11-5-12-31-24;1-2;/h5,11-14,16-18,22H,3,6-7,9-10,15H2,1-2H3,(H,32,33);1-2H3;1H4.
What are the key properties of 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane?
6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane has a molecular weight of 557.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-but-1-ynylcyclopropyl)-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,3-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridine-2-carboxamide;ethane;methane is sourced from PubChem (CID 153380950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).