(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C23H26ClF6N3O5S2 — CID 74331698

IUPAC(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C(N)S)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H26ClF6N3O5S2/c1-11(22(25,26)27)38-12-2-3-16(14(24)8-12)40(36,37)13-9-15(17(34)32-21(6-7-21)18(31)39)33(10-13)19(35)20(4-5-20)23(28,29)30/h2-3,8,11,13,15,18,39H,4-7,9-10,31H2,1H3,(H,32,34)/t11-,13+,15-,18?/m0/s1
InChIKeyJZLUYBXAKUJHGV-NSAZEUJZSA-N
MW638.05 g/mol
LogP3.62
Rot. Bonds8

About (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 74331698) has the molecular formula C23H26ClF6N3O5S2 and a molecular weight of 638.05 g/mol. Its IUPAC name is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID74331698
Molecular FormulaC23H26ClF6N3O5S2
Molecular Weight638.05 g/mol
Exact Mass637.09
IUPAC Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C(N)S)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H26ClF6N3O5S2/c1-11(22(25,26)27)38-12-2-3-16(14(24)8-12)40(36,37)13-9-15(17(34)32-21(6-7-21)18(31)39)33(10-13)19(35)20(4-5-20)23(28,29)30/h2-3,8,11,13,15,18,39H,4-7,9-10,31H2,1H3,(H,32,34)/t11-,13+,15-,18?/m0/s1
InChIKeyJZLUYBXAKUJHGV-NSAZEUJZSA-N
XLogP3.62
TPSA118.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.05
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 74331698) is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C(N)S)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JZLUYBXAKUJHGV-NSAZEUJZSA-N. The full InChI is InChI=1S/C23H26ClF6N3O5S2/c1-11(22(25,26)27)38-12-2-3-16(14(24)8-12)40(36,37)13-9-15(17(34)32-21(6-7-21)18(31)39)33(10-13)19(35)20(4-5-20)23(28,29)30/h2-3,8,11,13,15,18,39H,4-7,9-10,31H2,1H3,(H,32,34)/t11-,13+,15-,18?/m0/s1.
What are the key properties of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 638.05 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 74331698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).