N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid

C23H32FN7O5 — CID 171329792

IUPACN-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid
SMILESO=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ncncc3F)C2)[C@@H]2CCCCN21.O=CO.O=CO
InChIInChI=1S/C21H28FN7O.2CH2O2/c22-17-9-23-14-25-21(17)27-11-15-8-16(12-27)19(29-7-2-1-4-18(15)29)10-24-20(30)13-28-6-3-5-26-28;2*2-1-3/h3,5-6,9,14-16,18-19H,1-2,4,7-8,10-13H2,(H,24,30);2*1H,(H,2,3)/t15-,16+,18+,19+;;/m1../s1
InChIKeyWERBMFANMZGRSQ-FLGQQYJJSA-N
MW505.55 g/mol
LogP0.71
Rot. Bonds5

About N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid

N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid (PubChem CID 171329792) has the molecular formula C23H32FN7O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid
PubChem CID171329792
Molecular FormulaC23H32FN7O5
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC NameN-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid
SMILESO=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ncncc3F)C2)[C@@H]2CCCCN21.O=CO.O=CO
InChIInChI=1S/C21H28FN7O.2CH2O2/c22-17-9-23-14-25-21(17)27-11-15-8-16(12-27)19(29-7-2-1-4-18(15)29)10-24-20(30)13-28-6-3-5-26-28;2*2-1-3/h3,5-6,9,14-16,18-19H,1-2,4,7-8,10-13H2,(H,24,30);2*1H,(H,2,3)/t15-,16+,18+,19+;;/m1../s1
InChIKeyWERBMFANMZGRSQ-FLGQQYJJSA-N
XLogP0.71
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid with MolForge

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Related Compounds

formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
CID 171708930
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
N-[(2-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylacetamide
CID 64927127
formic acid;2-pyrazol-1-yl-N-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]acetamide
CID 171339622
3-(5-fluoropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129216597
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
CID 171325582
N-[[(1R,2S,3R,4R)-4-hydroxy-2-phenyl-6-pyrazin-2-yl-6-azaspiro[2.4]heptan-1-yl]methyl]-2-pyrazol-1-ylacetamide
CID 157018408
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride
CID 171325059
N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
4-(4-cyclopropylsulfonylpiperazin-1-yl)-5-fluoropyrimidine
CID 175648838
2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid
CID 171317086

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid?
The IUPAC name of N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid (CID 171329792) is N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid?
The canonical SMILES for N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid is O=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ncncc3F)C2)[C@@H]2CCCCN21.O=CO.O=CO.
What is the InChIKey of N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid?
The InChIKey is WERBMFANMZGRSQ-FLGQQYJJSA-N. The full InChI is InChI=1S/C21H28FN7O.2CH2O2/c22-17-9-23-14-25-21(17)27-11-15-8-16(12-27)19(29-7-2-1-4-18(15)29)10-24-20(30)13-28-6-3-5-26-28;2*2-1-3/h3,5-6,9,14-16,18-19H,1-2,4,7-8,10-13H2,(H,24,30);2*1H,(H,2,3)/t15-,16+,18+,19+;;/m1../s1.
What are the key properties of N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid?
N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid has a molecular weight of 505.55 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid is sourced from PubChem (CID 171329792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).