7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C20H23F5N7O2P — CID 171492750

IUPAC7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)N1CCN(c2ncc(C(F)(F)P)cn2)CC1
InChIInChI=1S/C20H23F5N7O2P/c21-19(22,23)15-12-1-2-13(16(12)29-30-17(15)34)26-4-3-14(33)31-5-7-32(8-6-31)18-27-9-11(10-28-18)20(24,25)35/h9-10,13,26H,1-8,35H2,(H,30,34)
InChIKeyHHWGXIKGWTYCJC-UHFFFAOYSA-N
MW519.42 g/mol
LogP1.82
Rot. Bonds6

About 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492750) has the molecular formula C20H23F5N7O2P and a molecular weight of 519.42 g/mol. Its IUPAC name is 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492750
Molecular FormulaC20H23F5N7O2P
Molecular Weight519.42 g/mol
Exact Mass519.16
IUPAC Name7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)N1CCN(c2ncc(C(F)(F)P)cn2)CC1
InChIInChI=1S/C20H23F5N7O2P/c21-19(22,23)15-12-1-2-13(16(12)29-30-17(15)34)26-4-3-14(33)31-5-7-32(8-6-31)18-27-9-11(10-28-18)20(24,25)35/h9-10,13,26H,1-8,35H2,(H,30,34)
InChIKeyHHWGXIKGWTYCJC-UHFFFAOYSA-N
XLogP1.82
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492750) is 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=C(CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)N1CCN(c2ncc(C(F)(F)P)cn2)CC1.
What is the InChIKey of 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is HHWGXIKGWTYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5N7O2P/c21-19(22,23)15-12-1-2-13(16(12)29-30-17(15)34)26-4-3-14(33)31-5-7-32(8-6-31)18-27-9-11(10-28-18)20(24,25)35/h9-10,13,26H,1-8,35H2,(H,30,34).
What are the key properties of 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 519.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[4-[5-[difluoro(phosphanyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).