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

C21H37F2N5O2 — CID 70306644

IUPACN-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(N)CCN(C)CC1
InChIInChI=1S/C21H37F2N5O2/c1-3-4-20(22,23)15-16(17(29)26-21(24)9-11-27(2)12-10-21)25-18(30)28-13-7-19(5-6-19)8-14-28/h16H,3-15,24H2,1-2H3,(H,25,30)(H,26,29)/t16-/m0/s1
InChIKeyMDGHKMVNNXOYTI-INIZCTEOSA-N
MW429.56 g/mol
LogP2.26
Rot. Bonds7

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

N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 70306644) has the molecular formula C21H37F2N5O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID70306644
Molecular FormulaC21H37F2N5O2
Molecular Weight429.56 g/mol
Exact Mass429.29
IUPAC NameN-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(N)CCN(C)CC1
InChIInChI=1S/C21H37F2N5O2/c1-3-4-20(22,23)15-16(17(29)26-21(24)9-11-27(2)12-10-21)25-18(30)28-13-7-19(5-6-19)8-14-28/h16H,3-15,24H2,1-2H3,(H,25,30)(H,26,29)/t16-/m0/s1
InChIKeyMDGHKMVNNXOYTI-INIZCTEOSA-N
XLogP2.26
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 70306644) is N-[(2S)-1-[(4-amino-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-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(N)CCN(C)CC1.
What is the InChIKey of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is MDGHKMVNNXOYTI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H37F2N5O2/c1-3-4-20(22,23)15-16(17(29)26-21(24)9-11-27(2)12-10-21)25-18(30)28-13-7-19(5-6-19)8-14-28/h16H,3-15,24H2,1-2H3,(H,25,30)(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-amino-1-methylpiperidin-4-yl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 70306644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).