(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C30H41F2N3O5 — CID 162650039

IUPAC(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC(C)C1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C30H41F2N3O5/c1-15(2)6-7-39-27-20(4-5-23(34-27)35-13-21-22(14-35)25(21)28(37)38)26(36)33-16(3)24-18-8-17-9-19(24)12-30(10-17,11-18)40-29(31)32/h4-5,15-19,21-22,24-25,29H,6-14H2,1-3H3,(H,33,36)(H,37,38)/t16?,17?,18?,19?,21-,22+,24?,25?,30?
InChIKeyQBJPNWZYUBTYMU-GXMKOAMDSA-N
MW561.67 g/mol
LogP4.83
Rot. Bonds11

About (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162650039) has the molecular formula C30H41F2N3O5 and a molecular weight of 561.67 g/mol. Its IUPAC name is (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162650039
Molecular FormulaC30H41F2N3O5
Molecular Weight561.67 g/mol
Exact Mass561.30
IUPAC Name(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC(C)C1C2CC3CC1CC(OC(F)F)(C3)C2
InChIInChI=1S/C30H41F2N3O5/c1-15(2)6-7-39-27-20(4-5-23(34-27)35-13-21-22(14-35)25(21)28(37)38)26(36)33-16(3)24-18-8-17-9-19(24)12-30(10-17,11-18)40-29(31)32/h4-5,15-19,21-22,24-25,29H,6-14H2,1-3H3,(H,33,36)(H,37,38)/t16?,17?,18?,19?,21-,22+,24?,25?,30?
InChIKeyQBJPNWZYUBTYMU-GXMKOAMDSA-N
XLogP4.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162650039) is (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC(C)C1C2CC3CC1CC(OC(F)F)(C3)C2.
What is the InChIKey of (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QBJPNWZYUBTYMU-GXMKOAMDSA-N. The full InChI is InChI=1S/C30H41F2N3O5/c1-15(2)6-7-39-27-20(4-5-23(34-27)35-13-21-22(14-35)25(21)28(37)38)26(36)33-16(3)24-18-8-17-9-19(24)12-30(10-17,11-18)40-29(31)32/h4-5,15-19,21-22,24-25,29H,6-14H2,1-3H3,(H,33,36)(H,37,38)/t16?,17?,18?,19?,21-,22+,24?,25?,30?.
What are the key properties of (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 561.67 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162650039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).