(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide

C24H24ClF2N5O2S — CID 162533836

IUPAC(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1
InChIInChI=1S/C24H24ClF2N5O2S/c1-23(20-15-28-12-13-29-20,22(34)31-17-6-9-24(26,27)10-7-17)32(21(33)14-25)18-4-2-16(3-5-18)19-8-11-30-35-19/h2-5,8,11-13,15,17H,6-7,9-10,14H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyPOCWXJKLHPHMRH-HSZRJFAPSA-N
MW520.01 g/mol
LogP4.78
Rot. Bonds7

About (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide

(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide (PubChem CID 162533836) has the molecular formula C24H24ClF2N5O2S and a molecular weight of 520.01 g/mol. Its IUPAC name is (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide
PubChem CID162533836
Molecular FormulaC24H24ClF2N5O2S
Molecular Weight520.01 g/mol
Exact Mass519.13
IUPAC Name(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1
InChIInChI=1S/C24H24ClF2N5O2S/c1-23(20-15-28-12-13-29-20,22(34)31-17-6-9-24(26,27)10-7-17)32(21(33)14-25)18-4-2-16(3-5-18)19-8-11-30-35-19/h2-5,8,11-13,15,17H,6-7,9-10,14H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyPOCWXJKLHPHMRH-HSZRJFAPSA-N
XLogP4.78
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

WO2021219089, INSCoV-601G
CID 162533804
WO2021219089, INSCoV-601G (1)
CID 162533805
WO2021219089, INSCoV-601G (2)
CID 162533806
WO2021219089, INSCoV-601I
CID 162533817
INSCoV-601I(1)
CID 162533818
WO2021219089, INSCoV-601I (2)
CID 162533819
WO2021219089, INSCoV-601J
CID 162533820
WO2021219089, INSCoV-601J (2)
CID 162533823
WO2021219089, INSCoV-601K
CID 162533824
WO2021219089, INSCoV-601K (1)
CID 162533826
WO2021219089, INSCoV-601K (2)
CID 162533827
WO2021219089, INSCoV-601N
CID 162533831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide?
The IUPAC name of (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide (CID 162533836) is (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide?
The canonical SMILES for (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide is C[C@](C(=O)NC1CCC(F)(F)CC1)(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccns2)cc1.
What is the InChIKey of (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide?
The InChIKey is POCWXJKLHPHMRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2S/c1-23(20-15-28-12-13-29-20,22(34)31-17-6-9-24(26,27)10-7-17)32(21(33)14-25)18-4-2-16(3-5-18)19-8-11-30-35-19/h2-5,8,11-13,15,17H,6-7,9-10,14H2,1H3,(H,31,34)/t23-/m1/s1.
What are the key properties of (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide?
(2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide has a molecular weight of 520.01 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-(2-chloroacetyl)-4-(1,2-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylpropanamide is sourced from PubChem (CID 162533836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).