(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C24H26F3N5O5S — CID 59619252

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCNC(=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/C24H26F3N5O5S/c1-29-21(33)12-32-11-15(10-30-32)14-3-4-20(18(7-14)24(25,26)27)38(35,36)16-8-17(19(9-16)37-2)22(34)31-23(13-28)5-6-23/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,29,33)(H,31,34)/t16-,17-,19-/m1/s1
InChIKeySRDPRLSMLCZCJT-ZHALLVOQSA-N
MW553.56 g/mol
LogP2.05
Rot. Bonds8

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619252) has the molecular formula C24H26F3N5O5S and a molecular weight of 553.56 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619252
Molecular FormulaC24H26F3N5O5S
Molecular Weight553.56 g/mol
Exact Mass553.16
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCNC(=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/C24H26F3N5O5S/c1-29-21(33)12-32-11-15(10-30-32)14-3-4-20(18(7-14)24(25,26)27)38(35,36)16-8-17(19(9-16)37-2)22(34)31-23(13-28)5-6-23/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,29,33)(H,31,34)/t16-,17-,19-/m1/s1
InChIKeySRDPRLSMLCZCJT-ZHALLVOQSA-N
XLogP2.05
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619252) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CNC(=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 (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is SRDPRLSMLCZCJT-ZHALLVOQSA-N. The full InChI is InChI=1S/C24H26F3N5O5S/c1-29-21(33)12-32-11-15(10-30-32)14-3-4-20(18(7-14)24(25,26)27)38(35,36)16-8-17(19(9-16)37-2)22(34)31-23(13-28)5-6-23/h3-4,7,10-11,16-17,19H,5-6,8-9,12H2,1-2H3,(H,29,33)(H,31,34)/t16-,17-,19-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).