N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

C22H35F2N5O2 — CID 76654308

IUPACN-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCCCC(F)(F)CC(NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C22H35F2N5O2/c1-3-4-22(23,24)15-17(18(30)27-21(16-25)9-11-28(2)12-10-21)26-19(31)29-13-7-20(5-6-20)8-14-29/h17H,3-15H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyBCPGNDFMZHRMQT-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.87
Rot. Bonds7

About N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 76654308) has the molecular formula C22H35F2N5O2 and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID76654308
Molecular FormulaC22H35F2N5O2
Molecular Weight439.55 g/mol
Exact Mass439.28
IUPAC NameN-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCCCC(F)(F)CC(NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C22H35F2N5O2/c1-3-4-22(23,24)15-17(18(30)27-21(16-25)9-11-28(2)12-10-21)26-19(31)29-13-7-20(5-6-20)8-14-29/h17H,3-15H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyBCPGNDFMZHRMQT-UHFFFAOYSA-N
XLogP2.87
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 76654308) is N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CCCC(F)(F)CC(NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is BCPGNDFMZHRMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N5O2/c1-3-4-22(23,24)15-17(18(30)27-21(16-25)9-11-28(2)12-10-21)26-19(31)29-13-7-20(5-6-20)8-14-29/h17H,3-15H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 76654308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).