ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen

C32H35F6N11O3 — CID 169173131

IUPACethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cnc2c(c1)c(C)nn2-c1cnn(C(F)(F)F)c1.CC.[H]/N=C(\C)c1cc(NC(=O)C=C)cnc1Nc1ccc(OC(F)(F)F)nc1.[H][H].[H][H]
InChIInChI=1S/C16H14F3N5O2.C14H11F3N6O.C2H6.2H2/c1-3-13(25)23-11-6-12(9(2)20)15(22-8-11)24-10-4-5-14(21-7-10)26-16(17,18)19;1-3-12(24)20-9-4-11-8(2)21-23(13(11)18-5-9)10-6-19-22(7-10)14(15,16)17;1-2;;/h3-8,20H,1H2,2H3,(H,22,24)(H,23,25);3-7H,1H2,2H3,(H,20,24);1-2H3;2*1H/b20-9+;;;;
InChIKeyOMIIHPQFBMWMTF-XBONGCGDSA-N
MW735.69 g/mol
LogP7.68
Rot. Bonds9

About ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen

ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen (PubChem CID 169173131) has the molecular formula C32H35F6N11O3 and a molecular weight of 735.69 g/mol. Its IUPAC name is ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
PubChem CID169173131
Molecular FormulaC32H35F6N11O3
Molecular Weight735.69 g/mol
Exact Mass735.28
IUPAC Nameethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cnc2c(c1)c(C)nn2-c1cnn(C(F)(F)F)c1.CC.[H]/N=C(\C)c1cc(NC(=O)C=C)cnc1Nc1ccc(OC(F)(F)F)nc1.[H][H].[H][H]
InChIInChI=1S/C16H14F3N5O2.C14H11F3N6O.C2H6.2H2/c1-3-13(25)23-11-6-12(9(2)20)15(22-8-11)24-10-4-5-14(21-7-10)26-16(17,18)19;1-3-12(24)20-9-4-11-8(2)21-23(13(11)18-5-9)10-6-19-22(7-10)14(15,16)17;1-2;;/h3-8,20H,1H2,2H3,(H,22,24)(H,23,25);3-7H,1H2,2H3,(H,20,24);1-2H3;2*1H/b20-9+;;;;
InChIKeyOMIIHPQFBMWMTF-XBONGCGDSA-N
XLogP7.68
TPSA177.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.69
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The IUPAC name of ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen (CID 169173131) is ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The canonical SMILES for ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen is C=CC(=O)Nc1cnc2c(c1)c(C)nn2-c1cnn(C(F)(F)F)c1.CC.[H]/N=C(\C)c1cc(NC(=O)C=C)cnc1Nc1ccc(OC(F)(F)F)nc1.[H][H].[H][H].
What is the InChIKey of ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The InChIKey is OMIIHPQFBMWMTF-XBONGCGDSA-N. The full InChI is InChI=1S/C16H14F3N5O2.C14H11F3N6O.C2H6.2H2/c1-3-13(25)23-11-6-12(9(2)20)15(22-8-11)24-10-4-5-14(21-7-10)26-16(17,18)19;1-3-12(24)20-9-4-11-8(2)21-23(13(11)18-5-9)10-6-19-22(7-10)14(15,16)17;1-2;;/h3-8,20H,1H2,2H3,(H,22,24)(H,23,25);3-7H,1H2,2H3,(H,20,24);1-2H3;2*1H/b20-9+;;;;.
What are the key properties of ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen has a molecular weight of 735.69 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-ethanimidoyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]amino]-3-pyridinyl]prop-2-enamide;N-[3-methyl-1-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 169173131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).