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

C25H23ClF4N4O2S — CID 168511521

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H23ClF4N4O2S/c1-24(16-12-17(27)14-31-13-16,23(36)33-18-6-8-25(29,30)9-7-18)34(22(35)20(26)28)19-4-2-15(3-5-19)21-32-10-11-37-21/h2-5,10-14,18,20H,6-9H2,1H3,(H,33,36)/t20-,24-/m0/s1
InChIKeyNEDWRBAPGGIVNH-RDPSFJRHSA-N
MW555.00 g/mol
LogP5.82
Rot. Bonds7

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

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide (PubChem CID 168511521) has the molecular formula C25H23ClF4N4O2S and a molecular weight of 555.00 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
PubChem CID168511521
Molecular FormulaC25H23ClF4N4O2S
Molecular Weight555.00 g/mol
Exact Mass554.12
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H23ClF4N4O2S/c1-24(16-12-17(27)14-31-13-16,23(36)33-18-6-8-25(29,30)9-7-18)34(22(35)20(26)28)19-4-2-15(3-5-19)21-32-10-11-37-21/h2-5,10-14,18,20H,6-9H2,1H3,(H,33,36)/t20-,24-/m0/s1
InChIKeyNEDWRBAPGGIVNH-RDPSFJRHSA-N
XLogP5.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 55.82
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-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide (CID 168511521) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide is C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1.
What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The InChIKey is NEDWRBAPGGIVNH-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H23ClF4N4O2S/c1-24(16-12-17(27)14-31-13-16,23(36)33-18-6-8-25(29,30)9-7-18)34(22(35)20(26)28)19-4-2-15(3-5-19)21-32-10-11-37-21/h2-5,10-14,18,20H,6-9H2,1H3,(H,33,36)/t20-,24-/m0/s1.
What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide has a molecular weight of 555.00 g/mol, XLogP of 5.82, 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-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide is sourced from PubChem (CID 168511521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).