(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide

C31H34F6N8O5 — CID 175375319

IUPAC(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2ncc(NCCCO[C@@H]3CCN([C@H]4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C(N)=O)C3=O)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C31H34F6N8O5/c1-49-20-5-3-18(4-6-20)16-45-28(48)25(31(35,36)37)22(15-42-45)39-9-2-12-50-24-8-11-44(27(24)47)23-7-10-43(17-21(23)26(38)46)29-40-13-19(14-41-29)30(32,33)34/h3-6,13-15,21,23-24,39H,2,7-12,16-17H2,1H3,(H2,38,46)/t21-,23-,24+/m0/s1
InChIKeyBZDJZKMVOHPLGS-OEMFJLHTSA-N
MW712.65 g/mol
LogP2.93
Rot. Bonds12

About (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 175375319) has the molecular formula C31H34F6N8O5 and a molecular weight of 712.65 g/mol. Its IUPAC name is (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID175375319
Molecular FormulaC31H34F6N8O5
Molecular Weight712.65 g/mol
Exact Mass712.26
IUPAC Name(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2ncc(NCCCO[C@@H]3CCN([C@H]4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C(N)=O)C3=O)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C31H34F6N8O5/c1-49-20-5-3-18(4-6-20)16-45-28(48)25(31(35,36)37)22(15-42-45)39-9-2-12-50-24-8-11-44(27(24)47)23-7-10-43(17-21(23)26(38)46)29-40-13-19(14-41-29)30(32,33)34/h3-6,13-15,21,23-24,39H,2,7-12,16-17H2,1H3,(H2,38,46)/t21-,23-,24+/m0/s1
InChIKeyBZDJZKMVOHPLGS-OEMFJLHTSA-N
XLogP2.93
TPSA157.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 175375319) is (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide is COc1ccc(Cn2ncc(NCCCO[C@@H]3CCN([C@H]4CCN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C(N)=O)C3=O)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is BZDJZKMVOHPLGS-OEMFJLHTSA-N. The full InChI is InChI=1S/C31H34F6N8O5/c1-49-20-5-3-18(4-6-20)16-45-28(48)25(31(35,36)37)22(15-42-45)39-9-2-12-50-24-8-11-44(27(24)47)23-7-10-43(17-21(23)26(38)46)29-40-13-19(14-41-29)30(32,33)34/h3-6,13-15,21,23-24,39H,2,7-12,16-17H2,1H3,(H2,38,46)/t21-,23-,24+/m0/s1.
What are the key properties of (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 712.65 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3R)-3-[3-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]-2-oxopyrrolidin-1-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 175375319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).