5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one

C24H31FN6O2 — CID 139208789

IUPAC5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(C1NNCC1CC1CCN(C(=O)c3cnn(C)c3)CC1)c2F
InChIInChI=1S/C24H31FN6O2/c1-29-14-17(13-27-29)24(33)31-9-7-15(8-10-31)11-16-12-26-28-23(16)19-3-5-20-18(22(19)25)4-6-21(32)30(20)2/h3,5,13-16,23,26,28H,4,6-12H2,1-2H3
InChIKeyXCSMZJKBVQVAGT-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.18
Rot. Bonds4

About 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one

5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one (PubChem CID 139208789) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one
PubChem CID139208789
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(C1NNCC1CC1CCN(C(=O)c3cnn(C)c3)CC1)c2F
InChIInChI=1S/C24H31FN6O2/c1-29-14-17(13-27-29)24(33)31-9-7-15(8-10-31)11-16-12-26-28-23(16)19-3-5-20-18(22(19)25)4-6-21(32)30(20)2/h3,5,13-16,23,26,28H,4,6-12H2,1-2H3
InChIKeyXCSMZJKBVQVAGT-UHFFFAOYSA-N
XLogP2.18
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one (CID 139208789) is 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2c1ccc(C1NNCC1CC1CCN(C(=O)c3cnn(C)c3)CC1)c2F.
What is the InChIKey of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is XCSMZJKBVQVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-29-14-17(13-27-29)24(33)31-9-7-15(8-10-31)11-16-12-26-28-23(16)19-3-5-20-18(22(19)25)4-6-21(32)30(20)2/h3,5,13-16,23,26,28H,4,6-12H2,1-2H3.
What are the key properties of 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one?
5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 454.55 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrazolidin-3-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 139208789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).