N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C21H24ClFN2O3 — CID 168938273

IUPACN-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)NC(C)(C)COCc1cc(F)ccc1Cl)CCC2
InChIInChI=1S/C21H24ClFN2O3/c1-21(2,12-28-11-14-9-15(23)7-8-17(14)22)25-19(26)16-10-13-5-4-6-18(13)24-20(16)27-3/h7-10H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyIUKMJXYBENIHJJ-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.10
Rot. Bonds7

About N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 168938273) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID168938273
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC NameN-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)NC(C)(C)COCc1cc(F)ccc1Cl)CCC2
InChIInChI=1S/C21H24ClFN2O3/c1-21(2,12-28-11-14-9-15(23)7-8-17(14)22)25-19(26)16-10-13-5-4-6-18(13)24-20(16)27-3/h7-10H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyIUKMJXYBENIHJJ-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 168938273) is N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is COc1nc2c(cc1C(=O)NC(C)(C)COCc1cc(F)ccc1Cl)CCC2.
What is the InChIKey of N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is IUKMJXYBENIHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-21(2,12-28-11-14-9-15(23)7-8-17(14)22)25-19(26)16-10-13-5-4-6-18(13)24-20(16)27-3/h7-10H,4-6,11-12H2,1-3H3,(H,25,26).
What are the key properties of N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 406.89 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-methylpropan-2-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 168938273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).