5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one

C28H27F6N7O4 — CID 167192409

IUPAC5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1ccnc(OC[C@@H]2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1
InChIInChI=1S/C28H27F6N7O4/c29-27(30,31)17-11-21-24(36-12-17)41-8-7-39(14-18(41)4-9-44-21)26(43)16-3-5-35-22(10-16)45-15-19-2-1-6-40(19)20-13-37-38-25(42)23(20)28(32,33)34/h3,5,10-13,18-19H,1-2,4,6-9,14-15H2,(H,38,42)/t18?,19-/m0/s1
InChIKeyWFOXTYBXTPMLON-GGYWPGCISA-N
MW639.56 g/mol
LogP3.76
Rot. Bonds5

About 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one (PubChem CID 167192409) has the molecular formula C28H27F6N7O4 and a molecular weight of 639.56 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
PubChem CID167192409
Molecular FormulaC28H27F6N7O4
Molecular Weight639.56 g/mol
Exact Mass639.20
IUPAC Name5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESO=C(c1ccnc(OC[C@@H]2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1
InChIInChI=1S/C28H27F6N7O4/c29-27(30,31)17-11-21-24(36-12-17)41-8-7-39(14-18(41)4-9-44-21)26(43)16-3-5-35-22(10-16)45-15-19-2-1-6-40(19)20-13-37-38-25(42)23(20)28(32,33)34/h3,5,10-13,18-19H,1-2,4,6-9,14-15H2,(H,38,42)/t18?,19-/m0/s1
InChIKeyWFOXTYBXTPMLON-GGYWPGCISA-N
XLogP3.76
TPSA116.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
CID 146218612
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
4-[(2S)-1-methoxy-3-[3-oxo-3-[(11S)-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 177382563
4-[1-[[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192578
4-[[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]-3-phenylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192629
4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219236
5-(difluoromethyl)-4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-ylamino]-1H-pyridazin-6-one
CID 167192320
CID 174028457
CID 174028457
2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
CID 146218550
4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219298
2-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219458
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one (CID 167192409) is 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one is O=C(c1ccnc(OC[C@@H]2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN2c3ncc(C(F)(F)F)cc3OCCC2C1.
What is the InChIKey of 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is WFOXTYBXTPMLON-GGYWPGCISA-N. The full InChI is InChI=1S/C28H27F6N7O4/c29-27(30,31)17-11-21-24(36-12-17)41-8-7-39(14-18(41)4-9-44-21)26(43)16-3-5-35-22(10-16)45-15-19-2-1-6-40(19)20-13-37-38-25(42)23(20)28(32,33)34/h3,5,10-13,18-19H,1-2,4,6-9,14-15H2,(H,38,42)/t18?,19-/m0/s1.
What are the key properties of 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one?
5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 639.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[(2S)-2-[[4-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carbonyl]-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 167192409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).