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

C23H23ClFN5O3S — CID 168511519

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H23ClFN5O3S/c1-23(16-12-26-14-27-13-16,22(32)29-17-6-9-33-10-7-17)30(21(31)19(24)25)18-4-2-15(3-5-18)20-28-8-11-34-20/h2-5,8,11-14,17,19H,6-7,9-10H2,1H3,(H,29,32)/t19-,23+/m0/s1
InChIKeyIXDOTELJPFKEHN-WMZHIEFXSA-N
MW503.99 g/mol
LogP3.68
Rot. Bonds7

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

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511519) has the molecular formula C23H23ClFN5O3S and a molecular weight of 503.99 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
PubChem CID168511519
Molecular FormulaC23H23ClFN5O3S
Molecular Weight503.99 g/mol
Exact Mass503.12
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H23ClFN5O3S/c1-23(16-12-26-14-27-13-16,22(32)29-17-6-9-33-10-7-17)30(21(31)19(24)25)18-4-2-15(3-5-18)20-28-8-11-34-20/h2-5,8,11-14,17,19H,6-7,9-10H2,1H3,(H,29,32)/t19-,23+/m0/s1
InChIKeyIXDOTELJPFKEHN-WMZHIEFXSA-N
XLogP3.68
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (CID 168511519) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is C[C@](C(=O)NC1CCOCC1)(c1cncnc1)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]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is IXDOTELJPFKEHN-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S/c1-23(16-12-26-14-27-13-16,22(32)29-17-6-9-33-10-7-17)30(21(31)19(24)25)18-4-2-15(3-5-18)20-28-8-11-34-20/h2-5,8,11-14,17,19H,6-7,9-10H2,1H3,(H,29,32)/t19-,23+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-2-yl)anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 503.99 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).