(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C26H26BrClFN5O4S — CID 71679707

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCCN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C26H26BrClFN5O4S/c1-2-33-14-26(15-33,22-19(29)9-16(27)11-31-22)24(36)34-12-17(39(37,38)21-6-4-3-5-18(21)28)10-20(34)23(35)32-25(13-30)7-8-25/h3-6,9,11,17,20H,2,7-8,10,12,14-15H2,1H3,(H,32,35)/t17-,20+/m1/s1
InChIKeyLQPSYXJJLUINTM-XLIONFOSSA-N
MW638.95 g/mol
LogP2.83
Rot. Bonds7

About (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71679707) has the molecular formula C26H26BrClFN5O4S and a molecular weight of 638.95 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71679707
Molecular FormulaC26H26BrClFN5O4S
Molecular Weight638.95 g/mol
Exact Mass637.06
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCCN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C26H26BrClFN5O4S/c1-2-33-14-26(15-33,22-19(29)9-16(27)11-31-22)24(36)34-12-17(39(37,38)21-6-4-3-5-18(21)28)10-20(34)23(35)32-25(13-30)7-8-25/h3-6,9,11,17,20H,2,7-8,10,12,14-15H2,1H3,(H,32,35)/t17-,20+/m1/s1
InChIKeyLQPSYXJJLUINTM-XLIONFOSSA-N
XLogP2.83
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.95
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71679707) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CCN1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ncc(Br)cc2F)C1.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is LQPSYXJJLUINTM-XLIONFOSSA-N. The full InChI is InChI=1S/C26H26BrClFN5O4S/c1-2-33-14-26(15-33,22-19(29)9-16(27)11-31-22)24(36)34-12-17(39(37,38)21-6-4-3-5-18(21)28)10-20(34)23(35)32-25(13-30)7-8-25/h3-6,9,11,17,20H,2,7-8,10,12,14-15H2,1H3,(H,32,35)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 638.95 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-ethylazetidine-3-carbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71679707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).