7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C27H34F7N6O2P — CID 171493007

IUPAC7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)P
InChIInChI=1S/C27H34F7N6O2P/c1-4-15(3)22(35-12-16(5-2)27(33,34)43)38-8-10-39(11-9-38)24(42)18-13-40(14-25(18,28)29)19-7-6-17-20(26(30,31)32)23(41)37-36-21(17)19/h5,12,18-19H,4,6-11,13-14,43H2,1-3H3,(H,37,41)/b16-5+,22-15?,35-12-
InChIKeyNDPAQRKLJOSCFG-CAMLMLMXSA-N
MW638.57 g/mol
LogP4.61
Rot. Bonds7

About 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493007) has the molecular formula C27H34F7N6O2P and a molecular weight of 638.57 g/mol. Its IUPAC name is 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493007
Molecular FormulaC27H34F7N6O2P
Molecular Weight638.57 g/mol
Exact Mass638.24
IUPAC Name7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)P
InChIInChI=1S/C27H34F7N6O2P/c1-4-15(3)22(35-12-16(5-2)27(33,34)43)38-8-10-39(11-9-38)24(42)18-13-40(14-25(18,28)29)19-7-6-17-20(26(30,31)32)23(41)37-36-21(17)19/h5,12,18-19H,4,6-11,13-14,43H2,1-3H3,(H,37,41)/b16-5+,22-15?,35-12-
InChIKeyNDPAQRKLJOSCFG-CAMLMLMXSA-N
XLogP4.61
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492906
7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493096
7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493285
7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493473
N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide
CID 171493540
7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493709

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493007) is 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)P.
What is the InChIKey of 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is NDPAQRKLJOSCFG-CAMLMLMXSA-N. The full InChI is InChI=1S/C27H34F7N6O2P/c1-4-15(3)22(35-12-16(5-2)27(33,34)43)38-8-10-39(11-9-38)24(42)18-13-40(14-25(18,28)29)19-7-6-17-20(26(30,31)32)23(41)37-36-21(17)19/h5,12,18-19H,4,6-11,13-14,43H2,1-3H3,(H,37,41)/b16-5+,22-15?,35-12-.
What are the key properties of 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 638.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[1-[(Z)-[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]-2-methylbut-1-enyl]piperazine-1-carbonyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).