7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C22H21F8N7O2 — CID 171492913

IUPAC7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F8N7O2/c23-20(24)10-37(14-2-1-12-15(22(28,29)30)17(38)34-33-16(12)14)9-13(20)18(39)35-3-5-36(6-4-35)19-31-7-11(8-32-19)21(25,26)27/h7-8,13-14H,1-6,9-10H2,(H,34,38)
InChIKeyMFXMIBFMBMGCKJ-UHFFFAOYSA-N
MW567.44 g/mol
LogP2.50
Rot. Bonds3

About 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492913) has the molecular formula C22H21F8N7O2 and a molecular weight of 567.44 g/mol. Its IUPAC name is 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492913
Molecular FormulaC22H21F8N7O2
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC Name7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=C(C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H21F8N7O2/c23-20(24)10-37(14-2-1-12-15(22(28,29)30)17(38)34-33-16(12)14)9-13(20)18(39)35-3-5-36(6-4-35)19-31-7-11(8-32-19)21(25,26)27/h7-8,13-14H,1-6,9-10H2,(H,34,38)
InChIKeyMFXMIBFMBMGCKJ-UHFFFAOYSA-N
XLogP2.50
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492913) is 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=C(C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC1(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is MFXMIBFMBMGCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F8N7O2/c23-20(24)10-37(14-2-1-12-15(22(28,29)30)17(38)34-33-16(12)14)9-13(20)18(39)35-3-5-36(6-4-35)19-31-7-11(8-32-19)21(25,26)27/h7-8,13-14H,1-6,9-10H2,(H,34,38).
What are the key properties of 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 567.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).