4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H29F6N7O2 — CID 160578245

IUPAC4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](Cc1cn[nH]c(=O)c1C(F)(F)F)CN(C)C1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O
InChIInChI=1S/C24H29F6N7O2/c1-14(9-15-10-33-34-20(38)19(15)24(28,29)30)13-35(2)18-5-8-37(21(18)39)17-3-6-36(7-4-17)22-31-11-16(12-32-22)23(25,26)27/h10-12,14,17-18H,3-9,13H2,1-2H3,(H,34,38)/t14-,18?/m1/s1
InChIKeyRBKXYUNWQMVPNK-IKJXHCRLSA-N
MW561.53 g/mol
LogP2.98
Rot. Bonds7

About 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 160578245) has the molecular formula C24H29F6N7O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID160578245
Molecular FormulaC24H29F6N7O2
Molecular Weight561.53 g/mol
Exact Mass561.23
IUPAC Name4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H](Cc1cn[nH]c(=O)c1C(F)(F)F)CN(C)C1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O
InChIInChI=1S/C24H29F6N7O2/c1-14(9-15-10-33-34-20(38)19(15)24(28,29)30)13-35(2)18-5-8-37(21(18)39)17-3-6-36(7-4-17)22-31-11-16(12-32-22)23(25,26)27/h10-12,14,17-18H,3-9,13H2,1-2H3,(H,34,38)/t14-,18?/m1/s1
InChIKeyRBKXYUNWQMVPNK-IKJXHCRLSA-N
XLogP2.98
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

US11691969, Example 26B
CID 168474738
US11691969, Example 26D
CID 168474740
US11691969, Example 29
CID 168474743
US11691969, Example 61
CID 168474789
3-[(2S)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228889
3-[methyl-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250039
3-[ethyl-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250071
3-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250126
5-(trifluoromethyl)-4-[[(2S)-1-[4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 169718023
5-(trifluoromethyl)-4-[[(2S)-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 172470580
US11691969, Example 26A
CID 168474737
US11691969, Example 26C
CID 168474739

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 160578245) is 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@H](Cc1cn[nH]c(=O)c1C(F)(F)F)CN(C)C1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O.
What is the InChIKey of 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is RBKXYUNWQMVPNK-IKJXHCRLSA-N. The full InChI is InChI=1S/C24H29F6N7O2/c1-14(9-15-10-33-34-20(38)19(15)24(28,29)30)13-35(2)18-5-8-37(21(18)39)17-3-6-36(7-4-17)22-31-11-16(12-32-22)23(25,26)27/h10-12,14,17-18H,3-9,13H2,1-2H3,(H,34,38)/t14-,18?/m1/s1.
What are the key properties of 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 561.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methyl-3-[methyl-[2-oxo-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-3-yl]amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 160578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).