5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide

C24H22F3N5O2S — CID 162359211

IUPAC5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C(=O)NC2(C)CCSC2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-24(6-7-35-13-24)32-22(33)20-9-19(31-16-4-2-15(25)3-5-16)18(12-30-20)21(28)14-8-17(11-29-10-14)34-23(26)27/h2-5,8-12,23,28H,6-7,13H2,1H3,(H,30,31)(H,32,33)/b28-21+
InChIKeyONZSIBWTCXRHJV-SGWCAAJKSA-N
MW501.53 g/mol
LogP5.00
Rot. Bonds8

About 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide

5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide (PubChem CID 162359211) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
PubChem CID162359211
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C(=O)NC2(C)CCSC2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-24(6-7-35-13-24)32-22(33)20-9-19(31-16-4-2-15(25)3-5-16)18(12-30-20)21(28)14-8-17(11-29-10-14)34-23(26)27/h2-5,8-12,23,28H,6-7,13H2,1H3,(H,30,31)(H,32,33)/b28-21+
InChIKeyONZSIBWTCXRHJV-SGWCAAJKSA-N
XLogP5.00
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine
CID 162359043
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde
CID 162359044
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
CID 162359498
3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
6-[3-(difluoromethoxy)benzenecarboximidoyl]-N-[4-[(1R)-1-hydroxyethyl]oxan-4-yl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 162359303
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482084
(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide
CID 97251599
3,5-bis(difluoromethoxy)-N-[4-(hydroxymethyl)thian-4-yl]benzamide
CID 154864603

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide (CID 162359211) is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide is [H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C(=O)NC2(C)CCSC2)cc1Nc1ccc(F)cc1.
What is the InChIKey of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide?
The InChIKey is ONZSIBWTCXRHJV-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-24(6-7-35-13-24)32-22(33)20-9-19(31-16-4-2-15(25)3-5-16)18(12-30-20)21(28)14-8-17(11-29-10-14)34-23(26)27/h2-5,8-12,23,28H,6-7,13H2,1H3,(H,30,31)(H,32,33)/b28-21+.
What are the key properties of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide?
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 162359211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).