6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate

C32H50F2N6O3 — CID 169247316

IUPAC6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(NCC)c(C(=O)NC2CC3(CC(CC)C3)C2)cn1
InChIInChI=1S/C26H38F2N6O.C6H12O2/c1-5-8-18(9-22(29)32-16(4)24(27)28)33-23-10-21(30-7-3)20(15-31-23)25(35)34-19-13-26(14-19)11-17(6-2)12-26;1-5(7)8-6(2,3)4/h8-10,15,17,19,24H,5-7,11-14,29H2,1-4H3,(H,34,35)(H2,30,31,33);1-4H3/b18-8-,22-9-,32-16+;
InChIKeyWLJZPXUPJHTMQK-VPQIXAKGSA-N
MW604.79 g/mol
LogP6.79
Rot. Bonds11

About 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate

6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate (PubChem CID 169247316) has the molecular formula C32H50F2N6O3 and a molecular weight of 604.79 g/mol. Its IUPAC name is 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate.

Molecular Properties

Compound Name6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate
PubChem CID169247316
Molecular FormulaC32H50F2N6O3
Molecular Weight604.79 g/mol
Exact Mass604.39
IUPAC Name6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.CC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(NCC)c(C(=O)NC2CC3(CC(CC)C3)C2)cn1
InChIInChI=1S/C26H38F2N6O.C6H12O2/c1-5-8-18(9-22(29)32-16(4)24(27)28)33-23-10-21(30-7-3)20(15-31-23)25(35)34-19-13-26(14-19)11-17(6-2)12-26;1-5(7)8-6(2,3)4/h8-10,15,17,19,24H,5-7,11-14,29H2,1-4H3,(H,34,35)(H2,30,31,33);1-4H3/b18-8-,22-9-,32-16+;
InChIKeyWLJZPXUPJHTMQK-VPQIXAKGSA-N
XLogP6.79
TPSA130.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate?
The IUPAC name of 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate (CID 169247316) is 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate.
What is the SMILES notation for 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate?
The canonical SMILES for 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate is CC(=O)OC(C)(C)C.CC/C=C(/C=C(N)\N=C(/C)C(F)F)Nc1cc(NCC)c(C(=O)NC2CC3(CC(CC)C3)C2)cn1.
What is the InChIKey of 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate?
The InChIKey is WLJZPXUPJHTMQK-VPQIXAKGSA-N. The full InChI is InChI=1S/C26H38F2N6O.C6H12O2/c1-5-8-18(9-22(29)32-16(4)24(27)28)33-23-10-21(30-7-3)20(15-31-23)25(35)34-19-13-26(14-19)11-17(6-2)12-26;1-5(7)8-6(2,3)4/h8-10,15,17,19,24H,5-7,11-14,29H2,1-4H3,(H,34,35)(H2,30,31,33);1-4H3/b18-8-,22-9-,32-16+;.
What are the key properties of 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate?
6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate has a molecular weight of 604.79 g/mol, XLogP of 6.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1Z,3Z)-1-amino-1-[(E)-1,1-difluoropropan-2-ylideneamino]hexa-1,3-dien-3-yl]amino]-4-(ethylamino)-N-(6-ethylspiro[3.3]heptan-2-yl)pyridine-3-carboxamide;tert-butyl acetate is sourced from PubChem (CID 169247316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).