N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

C29H35F3N8O2 — CID 166866892

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N/C(N=C)=N/C(=C\C)c2cn(C)c3ccccc23)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C29H35F3N8O2/c1-8-21(20-17-40(7)24-13-11-10-12-19(20)24)35-28(33-3)36-23-16-22(34-25(41)9-2)26(39(6)15-14-38(4)5)37-27(23)42-18-29(30,31)32/h8-13,16-17H,2-3,14-15,18H2,1,4-7H3,(H,34,41)(H,35,36)/b21-8-
InChIKeyYBYOVJSEGQGJSH-WNFQYIGGSA-N
MW584.65 g/mol
LogP5.17
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (PubChem CID 166866892) has the molecular formula C29H35F3N8O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
PubChem CID166866892
Molecular FormulaC29H35F3N8O2
Molecular Weight584.65 g/mol
Exact Mass584.28
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N/C(N=C)=N/C(=C\C)c2cn(C)c3ccccc23)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C29H35F3N8O2/c1-8-21(20-17-40(7)24-13-11-10-12-19(20)24)35-28(33-3)36-23-16-22(34-25(41)9-2)26(39(6)15-14-38(4)5)37-27(23)42-18-29(30,31)32/h8-13,16-17H,2-3,14-15,18H2,1,4-7H3,(H,34,41)(H,35,36)/b21-8-
InChIKeyYBYOVJSEGQGJSH-WNFQYIGGSA-N
XLogP5.17
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide (CID 166866892) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(N/C(N=C)=N/C(=C\C)c2cn(C)c3ccccc23)c(OCC(F)(F)F)nc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
The InChIKey is YBYOVJSEGQGJSH-WNFQYIGGSA-N. The full InChI is InChI=1S/C29H35F3N8O2/c1-8-21(20-17-40(7)24-13-11-10-12-19(20)24)35-28(33-3)36-23-16-22(34-25(41)9-2)26(39(6)15-14-38(4)5)37-27(23)42-18-29(30,31)32/h8-13,16-17H,2-3,14-15,18H2,1,4-7H3,(H,34,41)(H,35,36)/b21-8-.
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide has a molecular weight of 584.65 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[N-methylidene-N'-[(Z)-1-(1-methylindol-3-yl)prop-1-enyl]carbamimidoyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 166866892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).