(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

C24H23ClF2N4O3S — CID 168511522

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H23ClF2N4O3S/c1-24(16-12-17(26)14-28-13-16,23(33)30-18-6-9-34-10-7-18)31(22(32)20(25)27)19-4-2-15(3-5-19)21-29-8-11-35-21/h2-5,8,11-14,18,20H,6-7,9-10H2,1H3,(H,30,33)/t20-,24+/m0/s1
InChIKeyZEZNVFDONPGPRV-GBXCKJPGSA-N
MW520.99 g/mol
LogP4.42
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (PubChem CID 168511522) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
PubChem CID168511522
Molecular FormulaC24H23ClF2N4O3S
Molecular Weight520.99 g/mol
Exact Mass520.11
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H23ClF2N4O3S/c1-24(16-12-17(26)14-28-13-16,23(33)30-18-6-9-34-10-7-18)31(22(32)20(25)27)19-4-2-15(3-5-19)21-29-8-11-35-21/h2-5,8,11-14,18,20H,6-7,9-10H2,1H3,(H,30,33)/t20-,24+/m0/s1
InChIKeyZEZNVFDONPGPRV-GBXCKJPGSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide with MolForge

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Related Compounds

ALP-POS-02c6a514-49
CID 156906925
WO2021219089, INSCoV-601F
CID 162533803
WO2021219089, INSCoV-601G
CID 162533804
WO2021219089, INSCoV-601G (1)
CID 162533805
WO2021219089, INSCoV-601G (2)
CID 162533806
US11731944, Example 96a
CID 168511510
US11731944, Example 100a
CID 168511517
US11731944, Example 100b
CID 168511518
US11731944, Example 101a
CID 168511519
US11731944, Example 102a
CID 168511520
US11731944, Example 102b
CID 168511521
US11731944, Example 105a
CID 168511526

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (CID 168511522) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is C[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The InChIKey is ZEZNVFDONPGPRV-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c1-24(16-12-17(26)14-28-13-16,23(33)30-18-6-9-34-10-7-18)31(22(32)20(25)27)19-4-2-15(3-5-19)21-29-8-11-35-21/h2-5,8,11-14,18,20H,6-7,9-10H2,1H3,(H,30,33)/t20-,24+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide has a molecular weight of 520.99 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 168511522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).