acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane

C47H79ClFN7O2 — CID 178058428

IUPACacetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane
SMILESC#C.CC.CC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C.CNC/C(=C\N)CC(C)C(=O)NC(C)(C)Cn1nc(C(C)(C)F)cc1/C(C)=C/N=C(C)C
InChIInChI=1S/C24H41FN6O.C17H24ClNO.2C2H6.C2H2/c1-16(2)28-13-18(4)20-11-21(24(7,8)25)30-31(20)15-23(5,6)29-22(32)17(3)10-19(12-26)14-27-9;1-5-9-17(16(20)11(3)6-2)10-14(17)13-7-8-15(18)19-12(13)4;3*1-2/h11-13,17,27H,10,14-15,26H2,1-9H3,(H,29,32);7-8,11,14H,5-6,9-10H2,1-4H3;2*1-2H3;1-2H/b18-13+,19-12-;;;;
InChIKeyUXUFLXRATZWFLI-SZBHZVEJSA-N
MW828.65 g/mol
LogP11.15
Rot. Bonds17

About acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane

acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane (PubChem CID 178058428) has the molecular formula C47H79ClFN7O2 and a molecular weight of 828.65 g/mol. Its IUPAC name is acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane.

Molecular Properties

Compound Nameacetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane
PubChem CID178058428
Molecular FormulaC47H79ClFN7O2
Molecular Weight828.65 g/mol
Exact Mass827.60
IUPAC Nameacetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane
SMILESC#C.CC.CC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C.CNC/C(=C\N)CC(C)C(=O)NC(C)(C)Cn1nc(C(C)(C)F)cc1/C(C)=C/N=C(C)C
InChIInChI=1S/C24H41FN6O.C17H24ClNO.2C2H6.C2H2/c1-16(2)28-13-18(4)20-11-21(24(7,8)25)30-31(20)15-23(5,6)29-22(32)17(3)10-19(12-26)14-27-9;1-5-9-17(16(20)11(3)6-2)10-14(17)13-7-8-15(18)19-12(13)4;3*1-2/h11-13,17,27H,10,14-15,26H2,1-9H3,(H,29,32);7-8,11,14H,5-6,9-10H2,1-4H3;2*1-2H3;1-2H/b18-13+,19-12-;;;;
InChIKeyUXUFLXRATZWFLI-SZBHZVEJSA-N
XLogP11.15
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.65
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane?
The IUPAC name of acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane (CID 178058428) is acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane.
What is the SMILES notation for acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane?
The canonical SMILES for acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane is C#C.CC.CC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C.CNC/C(=C\N)CC(C)C(=O)NC(C)(C)Cn1nc(C(C)(C)F)cc1/C(C)=C/N=C(C)C.
What is the InChIKey of acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane?
The InChIKey is UXUFLXRATZWFLI-SZBHZVEJSA-N. The full InChI is InChI=1S/C24H41FN6O.C17H24ClNO.2C2H6.C2H2/c1-16(2)28-13-18(4)20-11-21(24(7,8)25)30-31(20)15-23(5,6)29-22(32)17(3)10-19(12-26)14-27-9;1-5-9-17(16(20)11(3)6-2)10-14(17)13-7-8-15(18)19-12(13)4;3*1-2/h11-13,17,27H,10,14-15,26H2,1-9H3,(H,29,32);7-8,11,14H,5-6,9-10H2,1-4H3;2*1-2H3;1-2H/b18-13+,19-12-;;;;.
What are the key properties of acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane?
acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane has a molecular weight of 828.65 g/mol, XLogP of 11.15, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-5-amino-N-[1-[3-(2-fluoropropan-2-yl)-5-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyl-4-(methylaminomethyl)pent-4-enamide;1-[2-(6-chloro-2-methyl-3-pyridinyl)-1-propylcyclopropyl]-2-methylbutan-1-one;ethane is sourced from PubChem (CID 178058428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).