(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

C20H21ClF6N4O3S — CID 168511477

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H21ClF6N4O3S/c1-20(13-10-28-12-29-11-13,19(33)30-14-6-8-34-9-7-14)31(18(32)17(21)22)15-2-4-16(5-3-15)35(23,24,25,26)27/h2-5,10-12,14,17H,6-9H2,1H3,(H,30,33)/t17-,20-/m0/s1
InChIKeyQUHWUTKUWLMORS-PXNSSMCTSA-N
MW546.92 g/mol
LogP5.21
Rot. Bonds7

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511477) has the molecular formula C20H21ClF6N4O3S and a molecular weight of 546.92 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511477
Molecular FormulaC20H21ClF6N4O3S
Molecular Weight546.92 g/mol
Exact Mass546.09
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C20H21ClF6N4O3S/c1-20(13-10-28-12-29-11-13,19(33)30-14-6-8-34-9-7-14)31(18(32)17(21)22)15-2-4-16(5-3-15)35(23,24,25,26)27/h2-5,10-12,14,17H,6-9H2,1H3,(H,30,33)/t17-,20-/m0/s1
InChIKeyQUHWUTKUWLMORS-PXNSSMCTSA-N
XLogP5.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11731944, Example 22a
CID 168511474
US11731944, Example 29a
CID 168511484
US11731944, Example 33a
CID 168511488
US11731944, Example 33b
CID 168511489
US11731944, Example 34a
CID 168511490
US11731944, Example 96a
CID 168511510
US11731944, Example 97a
CID 168511511
US11731944, Example 105a
CID 168511526
US11731944, Example 106a
CID 168511528
US11731944, Example 108a
CID 168511532
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-lambda6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide
CID 171356333
US11731944, Example 22b
CID 168511475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (CID 168511477) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is QUHWUTKUWLMORS-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21ClF6N4O3S/c1-20(13-10-28-12-29-11-13,19(33)30-14-6-8-34-9-7-14)31(18(32)17(21)22)15-2-4-16(5-3-15)35(23,24,25,26)27/h2-5,10-12,14,17H,6-9H2,1H3,(H,30,33)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 546.92 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).