[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone

C26H25FN6O3 — CID 169163107

IUPAC[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
SMILESCC(Oc1ccc(F)cc1N)[C@@H]1c2nc[nH]c2CCN1C(=O)c1oc(-c2ccccn2)nc1C1CC1
InChIInChI=1S/C26H25FN6O3/c1-14(35-20-8-7-16(27)12-17(20)28)23-22-18(30-13-31-22)9-11-33(23)26(34)24-21(15-5-6-15)32-25(36-24)19-4-2-3-10-29-19/h2-4,7-8,10,12-15,23H,5-6,9,11,28H2,1H3,(H,30,31)/t14?,23-/m1/s1
InChIKeyDMJBJNKLIUSTQQ-NLPMCADVSA-N
MW488.52 g/mol
LogP4.27
Rot. Bonds6

About [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone

[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone (PubChem CID 169163107) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
PubChem CID169163107
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
SMILESCC(Oc1ccc(F)cc1N)[C@@H]1c2nc[nH]c2CCN1C(=O)c1oc(-c2ccccn2)nc1C1CC1
InChIInChI=1S/C26H25FN6O3/c1-14(35-20-8-7-16(27)12-17(20)28)23-22-18(30-13-31-22)9-11-33(23)26(34)24-21(15-5-6-15)32-25(36-24)19-4-2-3-10-29-19/h2-4,7-8,10,12-15,23H,5-6,9,11,28H2,1H3,(H,30,31)/t14?,23-/m1/s1
InChIKeyDMJBJNKLIUSTQQ-NLPMCADVSA-N
XLogP4.27
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone (CID 169163107) is [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone is CC(Oc1ccc(F)cc1N)[C@@H]1c2nc[nH]c2CCN1C(=O)c1oc(-c2ccccn2)nc1C1CC1.
What is the InChIKey of [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is DMJBJNKLIUSTQQ-NLPMCADVSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-14(35-20-8-7-16(27)12-17(20)28)23-22-18(30-13-31-22)9-11-33(23)26(34)24-21(15-5-6-15)32-25(36-24)19-4-2-3-10-29-19/h2-4,7-8,10,12-15,23H,5-6,9,11,28H2,1H3,(H,30,31)/t14?,23-/m1/s1.
What are the key properties of [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
[(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 488.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[1-(2-amino-4-fluorophenoxy)ethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 169163107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).