(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide

C25H25F4N3O3S2 — CID 11519689

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)Sc2ccc(F)cc2)CC1
InChIInChI=1S/C25H25F4N3O3S2/c26-18-5-3-17(4-6-18)22(25(28,29)36-20-9-7-19(27)8-10-20)31-21(14-37(34,35)13-16-1-2-16)23(33)32-24(15-30)11-12-24/h3-10,16,21-22,31H,1-2,11-14H2,(H,32,33)/t21-,22-/m0/s1
InChIKeyHAPJGEDKEFQLLE-VXKWHMMOSA-N
MW555.62 g/mol
LogP4.35
Rot. Bonds12

About (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide (PubChem CID 11519689) has the molecular formula C25H25F4N3O3S2 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide
PubChem CID11519689
Molecular FormulaC25H25F4N3O3S2
Molecular Weight555.62 g/mol
Exact Mass555.13
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)Sc2ccc(F)cc2)CC1
InChIInChI=1S/C25H25F4N3O3S2/c26-18-5-3-17(4-6-18)22(25(28,29)36-20-9-7-19(27)8-10-20)31-21(14-37(34,35)13-16-1-2-16)23(33)32-24(15-30)11-12-24/h3-10,16,21-22,31H,1-2,11-14H2,(H,32,33)/t21-,22-/m0/s1
InChIKeyHAPJGEDKEFQLLE-VXKWHMMOSA-N
XLogP4.35
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide (CID 11519689) is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)Sc2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide?
The InChIKey is HAPJGEDKEFQLLE-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25F4N3O3S2/c26-18-5-3-17(4-6-18)22(25(28,29)36-20-9-7-19(27)8-10-20)31-21(14-37(34,35)13-16-1-2-16)23(33)32-24(15-30)11-12-24/h3-10,16,21-22,31H,1-2,11-14H2,(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide has a molecular weight of 555.62 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfanylethyl]amino]propanamide is sourced from PubChem (CID 11519689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).