1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide

C25H30F2N4O2 — CID 118056967

IUPAC1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)[C@@]1(C)CC[C@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C
InChIInChI=1S/C25H30F2N4O2/c1-24(2)16(15-13-19(30-29-14-15)21-17(26)7-5-8-18(21)27)10-11-25(24,3)23(33)31-12-6-9-20(31)22(32)28-4/h5,7-8,13-14,16,20H,6,9-12H2,1-4H3,(H,28,32)/t16-,20?,25-/m1/s1
InChIKeyFRNQPXAHUMIEFY-CWDDKSNFSA-N
MW456.54 g/mol
LogP4.07
Rot. Bonds4

About 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide

1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 118056967) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID118056967
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)[C@@]1(C)CC[C@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C
InChIInChI=1S/C25H30F2N4O2/c1-24(2)16(15-13-19(30-29-14-15)21-17(26)7-5-8-18(21)27)10-11-25(24,3)23(33)31-12-6-9-20(31)22(32)28-4/h5,7-8,13-14,16,20H,6,9-12H2,1-4H3,(H,28,32)/t16-,20?,25-/m1/s1
InChIKeyFRNQPXAHUMIEFY-CWDDKSNFSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide (CID 118056967) is 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)[C@@]1(C)CC[C@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C.
What is the InChIKey of 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FRNQPXAHUMIEFY-CWDDKSNFSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-24(2)16(15-13-19(30-29-14-15)21-17(26)7-5-8-18(21)27)10-11-25(24,3)23(33)31-12-6-9-20(31)22(32)28-4/h5,7-8,13-14,16,20H,6,9-12H2,1-4H3,(H,28,32)/t16-,20?,25-/m1/s1.
What are the key properties of 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentanecarbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118056967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).