2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide

C21H27Cl2FN2O3S — CID 15951942

IUPAC2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C21H27Cl2FN2O3S/c22-18-16(9-17(24)19(23)26-18)20(27)25-12-21(10-13-1-2-13)7-5-15(6-8-21)30(28,29)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,25,27)
InChIKeyJWQJHEWMTBHYCX-UHFFFAOYSA-N
MW477.43 g/mol
LogP4.81
Rot. Bonds8

About 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide

2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide (PubChem CID 15951942) has the molecular formula C21H27Cl2FN2O3S and a molecular weight of 477.43 g/mol. Its IUPAC name is 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide
PubChem CID15951942
Molecular FormulaC21H27Cl2FN2O3S
Molecular Weight477.43 g/mol
Exact Mass476.11
IUPAC Name2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C21H27Cl2FN2O3S/c22-18-16(9-17(24)19(23)26-18)20(27)25-12-21(10-13-1-2-13)7-5-15(6-8-21)30(28,29)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,25,27)
InChIKeyJWQJHEWMTBHYCX-UHFFFAOYSA-N
XLogP4.81
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide (CID 15951942) is 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is JWQJHEWMTBHYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2FN2O3S/c22-18-16(9-17(24)19(23)26-18)20(27)25-12-21(10-13-1-2-13)7-5-15(6-8-21)30(28,29)11-14-3-4-14/h9,13-15H,1-8,10-12H2,(H,25,27).
What are the key properties of 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide?
2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 477.43 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 15951942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).