7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole

C22H21FN6O — CID 155779982

IUPAC7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole
SMILESCOCCCn1ncc2c([C@@H]3C[C@@H]3c3cnc(-c4ncccn4)nc3)ccc(F)c21
InChIInChI=1S/C22H21FN6O/c1-30-9-3-8-29-20-18(13-28-29)15(4-5-19(20)23)17-10-16(17)14-11-26-22(27-12-14)21-24-6-2-7-25-21/h2,4-7,11-13,16-17H,3,8-10H2,1H3/t16-,17+/m1/s1
InChIKeyDPAZFDQMICHXGV-SJORKVTESA-N
MW404.45 g/mol
LogP3.73
Rot. Bonds7

About 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole

7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole (PubChem CID 155779982) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole.

Molecular Properties

Compound Name7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole
PubChem CID155779982
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole
SMILESCOCCCn1ncc2c([C@@H]3C[C@@H]3c3cnc(-c4ncccn4)nc3)ccc(F)c21
InChIInChI=1S/C22H21FN6O/c1-30-9-3-8-29-20-18(13-28-29)15(4-5-19(20)23)17-10-16(17)14-11-26-22(27-12-14)21-24-6-2-7-25-21/h2,4-7,11-13,16-17H,3,8-10H2,1H3/t16-,17+/m1/s1
InChIKeyDPAZFDQMICHXGV-SJORKVTESA-N
XLogP3.73
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
CID 162394494
Pyrazolo[1,5-b]pyridazine deriv. 104
CID 6539446
4-Amino-6-{[1-(3-Fluorobenzyl)-1h-Indazol-5-Yl]amino}pyrimidine-5-Carbaldehyde O-(2-Methoxyethyl)oxime
CID 17747343
Il-94
CID 73348907
5-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550248
4-[4-[5-(1-Cyclopropylpyrazol-4-yl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]morpholine
CID 146316014
N-ethyl-6-fluoro-3-(2-methoxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596268
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646134
1-[(2-Fluorophenyl)methyl]-4-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 9858247
2-(4-Fluorophenyl)-3-(4-pyrimidinyl)-pyrazolo[1,5-a]pyridine
CID 9879081
2-(4-Fluorophenyl)-7-methyl-3-(4-pyrimidinyl)pyrazolo[1,5-a]pyridine
CID 9901062

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole?
The IUPAC name of 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole (CID 155779982) is 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole.
What is the SMILES notation for 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole?
The canonical SMILES for 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole is COCCCn1ncc2c([C@@H]3C[C@@H]3c3cnc(-c4ncccn4)nc3)ccc(F)c21.
What is the InChIKey of 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole?
The InChIKey is DPAZFDQMICHXGV-SJORKVTESA-N. The full InChI is InChI=1S/C22H21FN6O/c1-30-9-3-8-29-20-18(13-28-29)15(4-5-19(20)23)17-10-16(17)14-11-26-22(27-12-14)21-24-6-2-7-25-21/h2,4-7,11-13,16-17H,3,8-10H2,1H3/t16-,17+/m1/s1.
What are the key properties of 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole?
7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole has a molecular weight of 404.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole is sourced from PubChem (CID 155779982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).