(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide

C23H22F5N3O5S2 — CID 66973208

IUPAC(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide
SMILESCS(=O)(=O)c1ccccc1CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1F)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22F5N3O5S2/c1-37(33,34)19-5-3-2-4-14(19)11-38(35,36)12-18(21(32)31-22(13-29)8-9-22)30-20(23(26,27)28)16-7-6-15(24)10-17(16)25/h2-7,10,18,20,30H,8-9,11-12H2,1H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyDUMCIYCKLCAUGV-ICSRJNTNSA-N
MW579.57 g/mol
LogP2.72
Rot. Bonds10

About (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide

(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide (PubChem CID 66973208) has the molecular formula C23H22F5N3O5S2 and a molecular weight of 579.57 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide
PubChem CID66973208
Molecular FormulaC23H22F5N3O5S2
Molecular Weight579.57 g/mol
Exact Mass579.09
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide
SMILESCS(=O)(=O)c1ccccc1CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1F)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22F5N3O5S2/c1-37(33,34)19-5-3-2-4-14(19)11-38(35,36)12-18(21(32)31-22(13-29)8-9-22)30-20(23(26,27)28)16-7-6-15(24)10-17(16)25/h2-7,10,18,20,30H,8-9,11-12H2,1H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyDUMCIYCKLCAUGV-ICSRJNTNSA-N
XLogP2.72
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide (CID 66973208) is (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide is CS(=O)(=O)c1ccccc1CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1F)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide?
The InChIKey is DUMCIYCKLCAUGV-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H22F5N3O5S2/c1-37(33,34)19-5-3-2-4-14(19)11-38(35,36)12-18(21(32)31-22(13-29)8-9-22)30-20(23(26,27)28)16-7-6-15(24)10-17(16)25/h2-7,10,18,20,30H,8-9,11-12H2,1H3,(H,31,32)/t18-,20-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide?
(2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide has a molecular weight of 579.57 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2-methylsulfonylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 66973208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).