cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C27H30FN5O2 — CID 118075473

IUPACcyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2cccc(F)n2)N1C(=O)C1CC1
InChIInChI=1S/C27H30FN5O2/c1-17-5-8-22-23(33(17)27(34)18-6-7-18)10-9-21(26(22)35-25-4-2-3-24(28)31-25)19-15-30-32(16-19)20-11-13-29-14-12-20/h2-4,9-10,15-18,20,29H,5-8,11-14H2,1H3/t17-/m0/s1
InChIKeyFBICOVZOJBJVSU-KRWDZBQOSA-N
MW475.57 g/mol
LogP4.88
Rot. Bonds5

About cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 118075473) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID118075473
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Namecyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2cccc(F)n2)N1C(=O)C1CC1
InChIInChI=1S/C27H30FN5O2/c1-17-5-8-22-23(33(17)27(34)18-6-7-18)10-9-21(26(22)35-25-4-2-3-24(28)31-25)19-15-30-32(16-19)20-11-13-29-14-12-20/h2-4,9-10,15-18,20,29H,5-8,11-14H2,1H3/t17-/m0/s1
InChIKeyFBICOVZOJBJVSU-KRWDZBQOSA-N
XLogP4.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 118075473) is cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2cccc(F)n2)N1C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is FBICOVZOJBJVSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-17-5-8-22-23(33(17)27(34)18-6-7-18)10-9-21(26(22)35-25-4-2-3-24(28)31-25)19-15-30-32(16-19)20-11-13-29-14-12-20/h2-4,9-10,15-18,20,29H,5-8,11-14H2,1H3/t17-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 475.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-5-[(6-fluoro-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 118075473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).