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

C29H27BrClF6N5O5S — CID 71678043

IUPAC(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C29H27BrClF6N5O5S/c1-15(29(35,36)37)47-17-2-3-22(19(31)7-17)48(45,46)18-8-21(25(43)40-27(12-38)4-5-27)42(10-18)26(44)28(13-41(14-28)11-23(33)34)24-20(32)6-16(30)9-39-24/h2-3,6-7,9,15,18,21,23H,4-5,8,10-11,13-14H2,1H3,(H,40,43)/t15-,18+,21-/m0/s1
InChIKeyGJSBZBUXDQKPBE-KLHJMIIUSA-N
MW786.98 g/mol
LogP4.40
Rot. Bonds10

About (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71678043) has the molecular formula C29H27BrClF6N5O5S and a molecular weight of 786.98 g/mol. Its IUPAC name is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71678043
Molecular FormulaC29H27BrClF6N5O5S
Molecular Weight786.98 g/mol
Exact Mass785.05
IUPAC Name(2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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)C3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C29H27BrClF6N5O5S/c1-15(29(35,36)37)47-17-2-3-22(19(31)7-17)48(45,46)18-8-21(25(43)40-27(12-38)4-5-27)42(10-18)26(44)28(13-41(14-28)11-23(33)34)24-20(32)6-16(30)9-39-24/h2-3,6-7,9,15,18,21,23H,4-5,8,10-11,13-14H2,1H3,(H,40,43)/t15-,18+,21-/m0/s1
InChIKeyGJSBZBUXDQKPBE-KLHJMIIUSA-N
XLogP4.40
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)azetidine-3-carbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71678043) is (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)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)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-difluoroethyl)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 GJSBZBUXDQKPBE-KLHJMIIUSA-N. The full InChI is InChI=1S/C29H27BrClF6N5O5S/c1-15(29(35,36)37)47-17-2-3-22(19(31)7-17)48(45,46)18-8-21(25(43)40-27(12-38)4-5-27)42(10-18)26(44)28(13-41(14-28)11-23(33)34)24-20(32)6-16(30)9-39-24/h2-3,6-7,9,15,18,21,23H,4-5,8,10-11,13-14H2,1H3,(H,40,43)/t15-,18+,21-/m0/s1.
What are the key properties of (2S,4R)-1-[3-(5-bromo-3-fluoro-2-pyridinyl)-1-(2,2-difluoroethyl)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-difluoroethyl)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 786.98 g/mol, XLogP of 4.40, 10 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-difluoroethyl)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 71678043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).