(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C25H21Cl2F3N4O4S — CID 73297053

IUPAC(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C25H21Cl2F3N4O4S/c26-15-2-4-20(32-11-15)24(7-8-24)22(36)34-12-16(10-18(34)21(35)33-23(13-31)5-6-23)39(37,38)19-9-14(25(28,29)30)1-3-17(19)27/h1-4,9,11,16,18H,5-8,10,12H2,(H,33,35)/t16-,18+/m1/s1
InChIKeyFFZKUHOGZGQBST-AEFFLSMTSA-N
MW601.43 g/mol
LogP4.05
Rot. Bonds6

About (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73297053) has the molecular formula C25H21Cl2F3N4O4S and a molecular weight of 601.43 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73297053
Molecular FormulaC25H21Cl2F3N4O4S
Molecular Weight601.43 g/mol
Exact Mass600.06
IUPAC Name(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C25H21Cl2F3N4O4S/c26-15-2-4-20(32-11-15)24(7-8-24)22(36)34-12-16(10-18(34)21(35)33-23(13-31)5-6-23)39(37,38)19-9-14(25(28,29)30)1-3-17(19)27/h1-4,9,11,16,18H,5-8,10,12H2,(H,33,35)/t16-,18+/m1/s1
InChIKeyFFZKUHOGZGQBST-AEFFLSMTSA-N
XLogP4.05
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73297053) is (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is FFZKUHOGZGQBST-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O4S/c26-15-2-4-20(32-11-15)24(7-8-24)22(36)34-12-16(10-18(34)21(35)33-23(13-31)5-6-23)39(37,38)19-9-14(25(28,29)30)1-3-17(19)27/h1-4,9,11,16,18H,5-8,10,12H2,(H,33,35)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 601.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73297053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).