5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one

C22H26F6N8O2 — CID 167472140

IUPAC5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
SMILESC[C@@H](CN1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H26F6N8O2/c1-13(32-16-10-31-33-18(37)17(16)22(26,27)28)11-34-3-2-14(12-34)19(38)35-4-6-36(7-5-35)20-29-8-15(9-30-20)21(23,24)25/h8-10,13-14H,2-7,11-12H2,1H3,(H2,32,33,37)/t13-,14-/m0/s1
InChIKeyUSWFYVYRTUSELB-KBPBESRZSA-N
MW548.49 g/mol
LogP2.07
Rot. Bonds6

About 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 167472140) has the molecular formula C22H26F6N8O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID167472140
Molecular FormulaC22H26F6N8O2
Molecular Weight548.49 g/mol
Exact Mass548.21
IUPAC Name5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
SMILESC[C@@H](CN1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H26F6N8O2/c1-13(32-16-10-31-33-18(37)17(16)22(26,27)28)11-34-3-2-14(12-34)19(38)35-4-6-36(7-5-35)20-29-8-15(9-30-20)21(23,24)25/h8-10,13-14H,2-7,11-12H2,1H3,(H2,32,33,37)/t13-,14-/m0/s1
InChIKeyUSWFYVYRTUSELB-KBPBESRZSA-N
XLogP2.07
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one (CID 167472140) is 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one is C[C@@H](CN1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one?
The InChIKey is USWFYVYRTUSELB-KBPBESRZSA-N. The full InChI is InChI=1S/C22H26F6N8O2/c1-13(32-16-10-31-33-18(37)17(16)22(26,27)28)11-34-3-2-14(12-34)19(38)35-4-6-36(7-5-35)20-29-8-15(9-30-20)21(23,24)25/h8-10,13-14H,2-7,11-12H2,1H3,(H2,32,33,37)/t13-,14-/m0/s1.
What are the key properties of 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one?
5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 548.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 167472140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).