[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone

C35H43FN4O — CID 144991190

IUPAC[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone
SMILESCCC(C)[C@H]1CCCN(C(=O)C2=C(C)C(CCc3ccc4nn(C)cc4c3)CC(c3ccc(C4CC4)c(F)c3)=N2)C1
InChIInChI=1S/C35H43FN4O/c1-5-22(2)28-7-6-16-40(21-28)35(41)34-23(3)26(10-8-24-9-15-32-29(17-24)20-39(4)38-32)19-33(37-34)27-13-14-30(25-11-12-25)31(36)18-27/h9,13-15,17-18,20,22,25-26,28H,5-8,10-12,16,19,21H2,1-4H3/t22?,26?,28-/m0/s1
InChIKeyLDGIVBLLQCMZKD-ZPNHJQCLSA-N
MW554.75 g/mol
LogP7.59
Rot. Bonds8

About [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone

[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone (PubChem CID 144991190) has the molecular formula C35H43FN4O and a molecular weight of 554.75 g/mol. Its IUPAC name is [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone
PubChem CID144991190
Molecular FormulaC35H43FN4O
Molecular Weight554.75 g/mol
Exact Mass554.34
IUPAC Name[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone
SMILESCCC(C)[C@H]1CCCN(C(=O)C2=C(C)C(CCc3ccc4nn(C)cc4c3)CC(c3ccc(C4CC4)c(F)c3)=N2)C1
InChIInChI=1S/C35H43FN4O/c1-5-22(2)28-7-6-16-40(21-28)35(41)34-23(3)26(10-8-24-9-15-32-29(17-24)20-39(4)38-32)19-33(37-34)27-13-14-30(25-11-12-25)31(36)18-27/h9,13-15,17-18,20,22,25-26,28H,5-8,10-12,16,19,21H2,1-4H3/t22?,26?,28-/m0/s1
InChIKeyLDGIVBLLQCMZKD-ZPNHJQCLSA-N
XLogP7.59
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone?
The IUPAC name of [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone (CID 144991190) is [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone.
What is the SMILES notation for [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone?
The canonical SMILES for [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone is CCC(C)[C@H]1CCCN(C(=O)C2=C(C)C(CCc3ccc4nn(C)cc4c3)CC(c3ccc(C4CC4)c(F)c3)=N2)C1.
What is the InChIKey of [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone?
The InChIKey is LDGIVBLLQCMZKD-ZPNHJQCLSA-N. The full InChI is InChI=1S/C35H43FN4O/c1-5-22(2)28-7-6-16-40(21-28)35(41)34-23(3)26(10-8-24-9-15-32-29(17-24)20-39(4)38-32)19-33(37-34)27-13-14-30(25-11-12-25)31(36)18-27/h9,13-15,17-18,20,22,25-26,28H,5-8,10-12,16,19,21H2,1-4H3/t22?,26?,28-/m0/s1.
What are the key properties of [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone?
[(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone has a molecular weight of 554.75 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-butan-2-ylpiperidin-1-yl]-[2-(4-cyclopropyl-3-fluorophenyl)-5-methyl-4-[2-(2-methylindazol-5-yl)ethyl]-3,4-dihydropyridin-6-yl]methanone is sourced from PubChem (CID 144991190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).