(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide

C22H22F6N4O3S — CID 172994591

IUPAC(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@@H](F)S)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O3S/c1-20(13-10-29-12-30-11-13,19(34)31-14-6-8-21(24,25)9-7-14)32(18(33)17(23)36)15-2-4-16(5-3-15)35-22(26,27)28/h2-5,10-12,14,17,36H,6-9H2,1H3,(H,31,34)/t17-,20+/m0/s1
InChIKeyJWQSOSRKKQBNKZ-FXAWDEMLSA-N
MW536.50 g/mol
LogP4.54
Rot. Bonds7

About (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide

(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide (PubChem CID 172994591) has the molecular formula C22H22F6N4O3S and a molecular weight of 536.50 g/mol. Its IUPAC name is (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide
PubChem CID172994591
Molecular FormulaC22H22F6N4O3S
Molecular Weight536.50 g/mol
Exact Mass536.13
IUPAC Name(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@@H](F)S)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O3S/c1-20(13-10-29-12-30-11-13,19(34)31-14-6-8-21(24,25)9-7-14)32(18(33)17(23)36)15-2-4-16(5-3-15)35-22(26,27)28/h2-5,10-12,14,17,36H,6-9H2,1H3,(H,31,34)/t17-,20+/m0/s1
InChIKeyJWQSOSRKKQBNKZ-FXAWDEMLSA-N
XLogP4.54
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide with MolForge

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 117996022
8-[2-(3-Fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351836
1-(2-Pyrimidinyl)-3-{[4-(trifluoromethoxy)anilino]methylene}-2-pyrrolidinone
CID 6346341
(2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 44527976
2-[cyclopropyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-N-methyl-N-(2-methylphenyl)-2-pyrimidin-5-ylacetamide
CID 168296685
WO2021219089, INSCoV-517A
CID 162533677
WO2021219089, INSCoV-517A (1A)
CID 162533678
WO2021219089, INSCoV-517C
CID 162533681
WO2021219089, INSCoV-517C (3)
CID 162533684
US11731944, Example 3a
CID 168511457
US11731944, Example 4a
CID 168511459

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide (CID 172994591) is (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide is C[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@@H](F)S)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide?
The InChIKey is JWQSOSRKKQBNKZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H22F6N4O3S/c1-20(13-10-29-12-30-11-13,19(34)31-14-6-8-21(24,25)9-7-14)32(18(33)17(23)36)15-2-4-16(5-3-15)35-22(26,27)28/h2-5,10-12,14,17,36H,6-9H2,1H3,(H,31,34)/t17-,20+/m0/s1.
What are the key properties of (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide?
(2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide has a molecular weight of 536.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4,4-difluorocyclohexyl)-2-[N-[(2S)-2-fluoro-2-sulfanylacetyl]-4-(trifluoromethoxy)anilino]-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 172994591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).