N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide

C25H28N8O3 — CID 177044555

IUPACN-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nc(C)cc2c1N(C)C1(COC1)c1nn(C)nc1-2
InChIInChI=1S/C25H28N8O3/c1-5-18(34)16-10-26-19(29-24(35)14-6-7-14)9-17(16)28-23-21-15(8-13(2)27-23)20-22(31-33(4)30-20)25(32(21)3)11-36-12-25/h8-10,14H,5-7,11-12H2,1-4H3,(H2,26,27,28,29,35)/i1D3
InChIKeyXEKZIKTXAQXUOV-FIBGUPNXSA-N
MW491.57 g/mol
LogP2.94
Rot. Bonds7

About N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide

N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 177044555) has the molecular formula C25H28N8O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID177044555
Molecular FormulaC25H28N8O3
Molecular Weight491.57 g/mol
Exact Mass491.25
IUPAC NameN-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nc(C)cc2c1N(C)C1(COC1)c1nn(C)nc1-2
InChIInChI=1S/C25H28N8O3/c1-5-18(34)16-10-26-19(29-24(35)14-6-7-14)9-17(16)28-23-21-15(8-13(2)27-23)20-22(31-33(4)30-20)25(32(21)3)11-36-12-25/h8-10,14H,5-7,11-12H2,1-4H3,(H2,26,27,28,29,35)/i1D3
InChIKeyXEKZIKTXAQXUOV-FIBGUPNXSA-N
XLogP2.94
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2,5,8-trimethyl-4H-triazolo[4,5-c][1,7]naphthyridin-6-yl)amino]-2-pyridinyl]cyclopropanecarboxamide
CID 170600341
ethane;N-(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)cyclopropanecarboxamide
CID 177044599
N-[4-[[(4R)-2,3,4,5,8-pentamethyl-4H-pyrazolo[4,3-c][1,7]naphthyridin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 177044532
N-[5-(3,3,3-trideuteriopropanoyl)-4-[[(5R)-5,6,9-trimethyl-5H-pyrazino[2,3-c][1,7]naphthyridin-7-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 177044527
N-[4-[[(4R)-8-fluoro-2,4,5-trimethyl-4H-triazolo[4,5-c]quinolin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 175973916
N-[4-[(4,4-dideuterio-2,5-dimethyltriazolo[4,5-c]quinolin-6-yl)amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 170600229
N-[4-[[(4R)-2,4,5,9-tetramethyl-4H-pyrazolo[4,3-c][1,7]naphthyridin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 177044780
N-[4-[[(4S)-2,4-dimethyl-5-(trideuteriomethyl)-4H-triazolo[4,5-c][1,7]naphthyridin-6-yl]amino]-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
CID 171663354
N-[4-[[3-(difluoromethyl)-2,5-dimethyl-4H-imidazo[4,5-c][1,7]naphthyridin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 170600201
N-[5-propanoyl-4-[[(4S)-2,4,5-trimethyl-4H-triazolo[4,5-c][1,7]naphthyridin-6-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 170600238
N-[4-[[(4R)-8-fluoro-2,4,5-trimethyl-4H-[1,3]thiazolo[5,4-c]quinolin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 175973848
N-[4-[[(4R)-2,3,4,5-tetramethyl-4H-imidazo[4,5-c]quinolin-6-yl]amino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]cyclopropanecarboxamide
CID 175973840

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide (CID 177044555) is N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide is [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nc(C)cc2c1N(C)C1(COC1)c1nn(C)nc1-2.
What is the InChIKey of N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is XEKZIKTXAQXUOV-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-5-18(34)16-10-26-19(29-24(35)14-6-7-14)9-17(16)28-23-21-15(8-13(2)27-23)20-22(31-33(4)30-20)25(32(21)3)11-36-12-25/h8-10,14H,5-7,11-12H2,1-4H3,(H2,26,27,28,29,35)/i1D3.
What are the key properties of N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide?
N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3,3-trideuteriopropanoyl)-4-[(2',5',8'-trimethylspiro[oxetane-3,4'-triazolo[4,5-c][1,7]naphthyridine]-6'-yl)amino]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 177044555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).