methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

C24H25F3N4O6S — CID 59619500

IUPACmethyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H25F3N4O6S/c1-36-19-9-16(8-17(19)22(33)30-23(13-28)5-6-23)38(34,35)20-4-3-14(7-18(20)24(25,26)27)15-10-29-31(11-15)12-21(32)37-2/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,30,33)/t16-,17-,19-/m1/s1
InChIKeyQUNMWDNHMRLBCK-ZHALLVOQSA-N
MW554.55 g/mol
LogP2.48
Rot. Bonds8

About methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 59619500) has the molecular formula C24H25F3N4O6S and a molecular weight of 554.55 g/mol. Its IUPAC name is methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
PubChem CID59619500
Molecular FormulaC24H25F3N4O6S
Molecular Weight554.55 g/mol
Exact Mass554.14
IUPAC Namemethyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H25F3N4O6S/c1-36-19-9-16(8-17(19)22(33)30-23(13-28)5-6-23)38(34,35)20-4-3-14(7-18(20)24(25,26)27)15-10-29-31(11-15)12-21(32)37-2/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,30,33)/t16-,17-,19-/m1/s1
InChIKeyQUNMWDNHMRLBCK-ZHALLVOQSA-N
XLogP2.48
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (CID 59619500) is methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is QUNMWDNHMRLBCK-ZHALLVOQSA-N. The full InChI is InChI=1S/C24H25F3N4O6S/c1-36-19-9-16(8-17(19)22(33)30-23(13-28)5-6-23)38(34,35)20-4-3-14(7-18(20)24(25,26)27)15-10-29-31(11-15)12-21(32)37-2/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,30,33)/t16-,17-,19-/m1/s1.
What are the key properties of methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 554.55 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 59619500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).