2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide

C21H17F3N4O2 — CID 177050870

IUPAC2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H]2CCc3cnc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1
InChIInChI=1S/C21H17F3N4O2/c1-30-19-9-13(5-7-26-19)20(29)28-16-3-2-14-11-27-17(10-15(14)16)12-4-6-25-18(8-12)21(22,23)24/h4-11,16H,2-3H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyQAEFWWTWDRZBBQ-INIZCTEOSA-N
MW414.39 g/mol
LogP3.98
Rot. Bonds4

About 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide

2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide (PubChem CID 177050870) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide
PubChem CID177050870
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@H]2CCc3cnc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1
InChIInChI=1S/C21H17F3N4O2/c1-30-19-9-13(5-7-26-19)20(29)28-16-3-2-14-11-27-17(10-15(14)16)12-4-6-25-18(8-12)21(22,23)24/h4-11,16H,2-3H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyQAEFWWTWDRZBBQ-INIZCTEOSA-N
XLogP3.98
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide?
The IUPAC name of 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide (CID 177050870) is 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide is COc1cc(C(=O)N[C@H]2CCc3cnc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1.
What is the InChIKey of 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide?
The InChIKey is QAEFWWTWDRZBBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-30-19-9-13(5-7-26-19)20(29)28-16-3-2-14-11-27-17(10-15(14)16)12-4-6-25-18(8-12)21(22,23)24/h4-11,16H,2-3H2,1H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide?
2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 177050870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).