(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide

C22H29F3N4O4S — CID 174019547

IUPAC(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ncc1F
InChIInChI=1S/C22H29F3N4O4S/c1-12(2)28-17-8-13(20(30)29-22(3)6-7-34(31,32)11-22)4-5-14(17)19(26)15-9-18(33-21(24)25)27-10-16(15)23/h9-10,12-13,21H,4-8,11,26H2,1-3H3,(H,29,30)/b19-14?,28-17+/t13-,22+/m1/s1
InChIKeyXOLWBQKCZADEOK-NDQXROCBSA-N
MW502.56 g/mol
LogP2.83
Rot. Bonds6

About (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide

(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide (PubChem CID 174019547) has the molecular formula C22H29F3N4O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide
PubChem CID174019547
Molecular FormulaC22H29F3N4O4S
Molecular Weight502.56 g/mol
Exact Mass502.19
IUPAC Name(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide
SMILESCC(C)/N=C1\C[C@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ncc1F
InChIInChI=1S/C22H29F3N4O4S/c1-12(2)28-17-8-13(20(30)29-22(3)6-7-34(31,32)11-22)4-5-14(17)19(26)15-9-18(33-21(24)25)27-10-16(15)23/h9-10,12-13,21H,4-8,11,26H2,1-3H3,(H,29,30)/b19-14?,28-17+/t13-,22+/m1/s1
InChIKeyXOLWBQKCZADEOK-NDQXROCBSA-N
XLogP2.83
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019540
(1R)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
CID 174019603
(1R,4Z)-4-[amino-[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-3-(2-hydroxycyclopentyl)imino-N-(3-methyl-1,1-dioxothietan-3-yl)cyclohexane-1-carboxamide
CID 164551102
4-[amino-[3-(3,3-difluorocyclobutyl)phenyl]methylidene]-3-(4-fluorophenyl)imino-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]cyclohexane-1-carboxamide
CID 174019581
3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471824
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145203
(6R)-3-[2-(1,1-difluoroethyl)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222695
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145176
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550905
N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236499
(3S,6E)-6-[amino-(3-cyclopropylphenyl)methylidene]-N-(3-methyl-1,1-dioxothietan-3-yl)-5-propan-2-yliminooxane-3-carboxamide
CID 164550964

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide?
The IUPAC name of (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide (CID 174019547) is (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide?
The canonical SMILES for (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide is CC(C)/N=C1\C[C@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCC1=C(N)c1cc(OC(F)F)ncc1F.
What is the InChIKey of (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide?
The InChIKey is XOLWBQKCZADEOK-NDQXROCBSA-N. The full InChI is InChI=1S/C22H29F3N4O4S/c1-12(2)28-17-8-13(20(30)29-22(3)6-7-34(31,32)11-22)4-5-14(17)19(26)15-9-18(33-21(24)25)27-10-16(15)23/h9-10,12-13,21H,4-8,11,26H2,1-3H3,(H,29,30)/b19-14?,28-17+/t13-,22+/m1/s1.
What are the key properties of (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide?
(1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[amino-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methylidene]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-propan-2-yliminocyclohexane-1-carboxamide is sourced from PubChem (CID 174019547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).