7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one

C26H30F3N5O5S — CID 163257826

IUPAC7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
SMILESC=C[C@@H](Nc1nn(C2CC2)c(=O)c2c1C=C(C1(OC)CCS(=O)(=O)CC1)NN2)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C26H30F3N5O5S/c1-3-19(16-5-4-6-18(21(16)27)26(28,29)14-35)30-23-17-13-20(25(39-2)9-11-40(37,38)12-10-25)31-32-22(17)24(36)34(33-23)15-7-8-15/h3-6,13,15,19,31-32,35H,1,7-12,14H2,2H3,(H,30,33)/t19-/m1/s1
InChIKeyONLOOKLFXJLKCI-LJQANCHMSA-N
MW581.62 g/mol
LogP3.01
Rot. Bonds9

About 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one

7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one (PubChem CID 163257826) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one.

Molecular Properties

Compound Name7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
PubChem CID163257826
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC Name7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
SMILESC=C[C@@H](Nc1nn(C2CC2)c(=O)c2c1C=C(C1(OC)CCS(=O)(=O)CC1)NN2)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C26H30F3N5O5S/c1-3-19(16-5-4-6-18(21(16)27)26(28,29)14-35)30-23-17-13-20(25(39-2)9-11-40(37,38)12-10-25)31-32-22(17)24(36)34(33-23)15-7-8-15/h3-6,13,15,19,31-32,35H,1,7-12,14H2,2H3,(H,30,33)/t19-/m1/s1
InChIKeyONLOOKLFXJLKCI-LJQANCHMSA-N
XLogP3.01
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?
The IUPAC name of 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one (CID 163257826) is 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one.
What is the SMILES notation for 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?
The canonical SMILES for 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one is C=C[C@@H](Nc1nn(C2CC2)c(=O)c2c1C=C(C1(OC)CCS(=O)(=O)CC1)NN2)c1cccc(C(F)(F)CO)c1F.
What is the InChIKey of 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?
The InChIKey is ONLOOKLFXJLKCI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-3-19(16-5-4-6-18(21(16)27)26(28,29)14-35)30-23-17-13-20(25(39-2)9-11-40(37,38)12-10-25)31-32-22(17)24(36)34(33-23)15-7-8-15/h3-6,13,15,19,31-32,35H,1,7-12,14H2,2H3,(H,30,33)/t19-/m1/s1.
What are the key properties of 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?
7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one has a molecular weight of 581.62 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-enyl]amino]-3-(4-methoxy-1,1-dioxothian-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one is sourced from PubChem (CID 163257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).