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

C24H23ClF3N5O2S — CID 168511518

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H23ClF3N5O2S/c1-23(16-12-29-14-30-13-16,22(35)32-17-6-8-24(27,28)9-7-17)33(21(34)19(25)26)18-4-2-15(3-5-18)20-31-10-11-36-20/h2-5,10-14,17,19H,6-9H2,1H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyHKWHISCGTQJTBP-CVDCTZTESA-N
MW538.00 g/mol
LogP5.08
Rot. Bonds7

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

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511518) has the molecular formula C24H23ClF3N5O2S and a molecular weight of 538.00 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-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511518
Molecular FormulaC24H23ClF3N5O2S
Molecular Weight538.00 g/mol
Exact Mass537.12
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H23ClF3N5O2S/c1-23(16-12-29-14-30-13-16,22(35)32-17-6-8-24(27,28)9-7-17)33(21(34)19(25)26)18-4-2-15(3-5-18)20-31-10-11-36-20/h2-5,10-14,17,19H,6-9H2,1H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyHKWHISCGTQJTBP-CVDCTZTESA-N
XLogP5.08
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrimidin-5-ylpropanamide with MolForge

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Related Compounds

N-[4-[(3R)-3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358263
US8759366, 4-{[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]carbonyl}piperazin-2-one
CID 67429568
WO2021219089, INSCoV-601S (1A)
CID 162533729
INSCoV-614 (1B)
CID 162533734
WO2021219089, INCoV-600K
CID 162533782
INSCoV-600K(1)
CID 162533783
WO2021219089, INCoV-600K (2)
CID 162533784
WO2021219089, INSCoV-601K
CID 162533824
WO2021219089, INSCoV-601K (1)
CID 162533826
WO2021219089, INSCoV-601K (2)
CID 162533827
US11731944, Example 1a
CID 168511453
US11731944, Example 33a
CID 168511488

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-pyrimidin-5-ylpropanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 168511518) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.
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-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)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-pyrimidin-5-ylpropanamide?
The InChIKey is HKWHISCGTQJTBP-CVDCTZTESA-N. The full InChI is InChI=1S/C24H23ClF3N5O2S/c1-23(16-12-29-14-30-13-16,22(35)32-17-6-8-24(27,28)9-7-17)33(21(34)19(25)26)18-4-2-15(3-5-18)20-31-10-11-36-20/h2-5,10-14,17,19H,6-9H2,1H3,(H,32,35)/t19-,23-/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-pyrimidin-5-ylpropanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 538.00 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).