methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate

C30H41F2N3O4S — CID 59830655

IUPACmethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C30H41F2N3O4S/c1-38-25(36)13-18-5-4-10-35(17-18)24-9-8-23(28(33-24)40-22-6-2-3-7-22)27(37)34-26-20-11-19-12-21(26)16-30(14-19,15-20)39-29(31)32/h8-9,18-22,26,29H,2-7,10-17H2,1H3,(H,34,37)/t18-,19?,20?,21?,26?,30?/m0/s1
InChIKeyFANQFHCVSVTUTL-CJFMNCDNSA-N
MW577.74 g/mol
LogP5.81
Rot. Bonds9

About methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 59830655) has the molecular formula C30H41F2N3O4S and a molecular weight of 577.74 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
PubChem CID59830655
Molecular FormulaC30H41F2N3O4S
Molecular Weight577.74 g/mol
Exact Mass577.28
IUPAC Namemethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C30H41F2N3O4S/c1-38-25(36)13-18-5-4-10-35(17-18)24-9-8-23(28(33-24)40-22-6-2-3-7-22)27(37)34-26-20-11-19-12-21(26)16-30(14-19,15-20)39-29(31)32/h8-9,18-22,26,29H,2-7,10-17H2,1H3,(H,34,37)/t18-,19?,20?,21?,26?,30?/m0/s1
InChIKeyFANQFHCVSVTUTL-CJFMNCDNSA-N
XLogP5.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate (CID 59830655) is methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is FANQFHCVSVTUTL-CJFMNCDNSA-N. The full InChI is InChI=1S/C30H41F2N3O4S/c1-38-25(36)13-18-5-4-10-35(17-18)24-9-8-23(28(33-24)40-22-6-2-3-7-22)27(37)34-26-20-11-19-12-21(26)16-30(14-19,15-20)39-29(31)32/h8-9,18-22,26,29H,2-7,10-17H2,1H3,(H,34,37)/t18-,19?,20?,21?,26?,30?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 577.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 59830655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).