N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

C25H27N7O3 — CID 176917104

IUPACN-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESC#CC1CN(c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@@H](CNC(=O)c5cc(C)no5)C4)nc3)n2)C1
InChIInChI=1S/C25H27N7O3/c1-3-17-14-31(15-17)23-8-9-24(33)32(29-23)20-6-7-22(26-13-20)28-19-5-4-18(11-19)12-27-25(34)21-10-16(2)30-35-21/h1,6-10,13,17-19H,4-5,11-12,14-15H2,2H3,(H,26,28)(H,27,34)/t18-,19+/m1/s1
InChIKeyOTUQVJWVYICBBF-MOPGFXCFSA-N
MW473.54 g/mol
LogP2.00
Rot. Bonds7

About N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 176917104) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID176917104
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC NameN-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESC#CC1CN(c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@@H](CNC(=O)c5cc(C)no5)C4)nc3)n2)C1
InChIInChI=1S/C25H27N7O3/c1-3-17-14-31(15-17)23-8-9-24(33)32(29-23)20-6-7-22(26-13-20)28-19-5-4-18(11-19)12-27-25(34)21-10-16(2)30-35-21/h1,6-10,13,17-19H,4-5,11-12,14-15H2,2H3,(H,26,28)(H,27,34)/t18-,19+/m1/s1
InChIKeyOTUQVJWVYICBBF-MOPGFXCFSA-N
XLogP2.00
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[[(1R)-3-[[5-[3-(hydroxymethyl)-6-oxopyridazin-1-yl]-2-pyridinyl]iminomethyl]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 176917094
N-[(3-chlorocyclopentyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 106127580
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 103280197
2-[6-(cyclopentylamino)-3-pyridinyl]-6-methylpyridazin-3-one
CID 171100758
N-[[(3S)-3-[[5-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]amino]cyclopentyl]methyl]-6-methyl-1,2,4-triazin-3-amine
CID 175621949
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 50789234
3-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 119464222
3-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxamide
CID 99827620
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126920807
3-methyl-N-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]cyclohexyl]-1,2-oxazole-5-carboxamide
CID 127423482
3-ethyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 45242027
3-methyl-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
CID 98134449

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 176917104) is N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is C#CC1CN(c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@@H](CNC(=O)c5cc(C)no5)C4)nc3)n2)C1.
What is the InChIKey of N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is OTUQVJWVYICBBF-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-17-14-31(15-17)23-8-9-24(33)32(29-23)20-6-7-22(26-13-20)28-19-5-4-18(11-19)12-27-25(34)21-10-16(2)30-35-21/h1,6-10,13,17-19H,4-5,11-12,14-15H2,2H3,(H,26,28)(H,27,34)/t18-,19+/m1/s1.
What are the key properties of N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-[[5-[3-(3-ethynylazetidin-1-yl)-6-oxopyridazin-1-yl]-2-pyridinyl]amino]cyclopentyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 176917104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).