N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide

C17H24F2N4O2 — CID 162634452

IUPACN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)F)nn1CC(=O)N(C)[C@H]1C[C@H]2CC(=O)N(C)C[C@H]2C1
InChIInChI=1S/C17H24F2N4O2/c1-10-4-14(17(18)19)20-23(10)9-16(25)22(3)13-5-11-7-15(24)21(2)8-12(11)6-13/h4,11-13,17H,5-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyRZEOOLBFVIRGHG-XQQFMLRXSA-N
MW354.40 g/mol
LogP1.84
Rot. Bonds4

About N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide

N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide (PubChem CID 162634452) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide
PubChem CID162634452
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)F)nn1CC(=O)N(C)[C@H]1C[C@H]2CC(=O)N(C)C[C@H]2C1
InChIInChI=1S/C17H24F2N4O2/c1-10-4-14(17(18)19)20-23(10)9-16(25)22(3)13-5-11-7-15(24)21(2)8-12(11)6-13/h4,11-13,17H,5-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyRZEOOLBFVIRGHG-XQQFMLRXSA-N
XLogP1.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide (CID 162634452) is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide is Cc1cc(C(F)F)nn1CC(=O)N(C)[C@H]1C[C@H]2CC(=O)N(C)C[C@H]2C1.
What is the InChIKey of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide?
The InChIKey is RZEOOLBFVIRGHG-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-10-4-14(17(18)19)20-23(10)9-16(25)22(3)13-5-11-7-15(24)21(2)8-12(11)6-13/h4,11-13,17H,5-9H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide?
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide has a molecular weight of 354.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 162634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).