4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one

C26H32F3N6O4+ — CID 163257496

IUPAC4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one
SMILESC#C[C@@H](Nc1[nH+][nH]c(=O)c(N)c1/C=C(\N)C1(OC)CCN(C(C)=O)C1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H31F3N6O4/c1-6-18(15-8-7-9-17(20(15)27)26(28,29)24(3,4)38)32-22-16(21(31)23(37)34-33-22)12-19(30)25(39-5)10-11-35(13-25)14(2)36/h1,7-9,12,18,38H,10-11,13,30H2,2-5H3,(H,34,37)(H3,31,32,33)/p+1/b19-12-/t18-,25?/m1/s1
InChIKeyFDIBZMRPCCKLLC-DKBZQZBSSA-O
MW549.57 g/mol
LogP1.50
Rot. Bonds8

About 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one

4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one (PubChem CID 163257496) has the molecular formula C26H32F3N6O4+ and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one.

Molecular Properties

Compound Name4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one
PubChem CID163257496
Molecular FormulaC26H32F3N6O4+
Molecular Weight549.57 g/mol
Exact Mass549.24
IUPAC Name4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one
SMILESC#C[C@@H](Nc1[nH+][nH]c(=O)c(N)c1/C=C(\N)C1(OC)CCN(C(C)=O)C1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C26H31F3N6O4/c1-6-18(15-8-7-9-17(20(15)27)26(28,29)24(3,4)38)32-22-16(21(31)23(37)34-33-22)12-19(30)25(39-5)10-11-35(13-25)14(2)36/h1,7-9,12,18,38H,10-11,13,30H2,2-5H3,(H,34,37)(H3,31,32,33)/p+1/b19-12-/t18-,25?/m1/s1
InChIKeyFDIBZMRPCCKLLC-DKBZQZBSSA-O
XLogP1.50
TPSA160.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one with MolForge

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Related Compounds

5-[(Z)-2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]propyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257355
4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-6-one
CID 163257497
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257613
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257614

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one?
The IUPAC name of 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one (CID 163257496) is 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one.
What is the SMILES notation for 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one?
The canonical SMILES for 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one is C#C[C@@H](Nc1[nH+][nH]c(=O)c(N)c1/C=C(\N)C1(OC)CCN(C(C)=O)C1)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one?
The InChIKey is FDIBZMRPCCKLLC-DKBZQZBSSA-O. The full InChI is InChI=1S/C26H31F3N6O4/c1-6-18(15-8-7-9-17(20(15)27)26(28,29)24(3,4)38)32-22-16(21(31)23(37)34-33-22)12-19(30)25(39-5)10-11-35(13-25)14(2)36/h1,7-9,12,18,38H,10-11,13,30H2,2-5H3,(H,34,37)(H3,31,32,33)/p+1/b19-12-/t18-,25?/m1/s1.
What are the key properties of 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one?
4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one has a molecular weight of 549.57 g/mol, XLogP of 1.50, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1-acetyl-3-methoxypyrrolidin-3-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1H-pyridazin-2-ium-6-one is sourced from PubChem (CID 163257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).