(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C29H26BrClF7N5O5S — CID 71678044

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(CC(F)(F)F)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C29H26BrClF7N5O5S/c1-15(29(36,37)38)48-17-2-3-22(19(31)7-17)49(46,47)18-8-21(24(44)41-26(11-39)4-5-26)43(10-18)25(45)27(12-42(13-27)14-28(33,34)35)23-20(32)6-16(30)9-40-23/h2-3,6-7,9,15,18,21H,4-5,8,10,12-14H2,1H3,(H,41,44)/t15-,18+,21-/m0/s1
InChIKeyUOILZCHFKHELJR-KLHJMIIUSA-N
MW804.97 g/mol
LogP4.70
Rot. Bonds9

About (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71678044) has the molecular formula C29H26BrClF7N5O5S and a molecular weight of 804.97 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71678044
Molecular FormulaC29H26BrClF7N5O5S
Molecular Weight804.97 g/mol
Exact Mass803.04
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(CC(F)(F)F)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C29H26BrClF7N5O5S/c1-15(29(36,37)38)48-17-2-3-22(19(31)7-17)49(46,47)18-8-21(24(44)41-26(11-39)4-5-26)43(10-18)25(45)27(12-42(13-27)14-28(33,34)35)23-20(32)6-16(30)9-40-23/h2-3,6-7,9,15,18,21H,4-5,8,10,12-14H2,1H3,(H,41,44)/t15-,18+,21-/m0/s1
InChIKeyUOILZCHFKHELJR-KLHJMIIUSA-N
XLogP4.70
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]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-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71678044) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CN(CC(F)(F)F)C3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is UOILZCHFKHELJR-KLHJMIIUSA-N. The full InChI is InChI=1S/C29H26BrClF7N5O5S/c1-15(29(36,37)38)48-17-2-3-22(19(31)7-17)49(46,47)18-8-21(24(44)41-26(11-39)4-5-26)43(10-18)25(45)27(12-42(13-27)14-28(33,34)35)23-20(32)6-16(30)9-40-23/h2-3,6-7,9,15,18,21H,4-5,8,10,12-14H2,1H3,(H,41,44)/t15-,18+,21-/m0/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 804.97 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71678044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).