4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide

C26H22FN5O2 — CID 122431682

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N[C@@H](C)c3nc4ccncc4[nH]3)ccc12
InChIInChI=1S/C26H22FN5O2/c1-3-34-24-13-21(16-4-7-18(27)8-5-16)30-22-12-17(6-9-19(22)24)26(33)29-15(2)25-31-20-10-11-28-14-23(20)32-25/h4-15H,3H2,1-2H3,(H,29,33)(H,31,32)/t15-/m0/s1
InChIKeyUZQYXXFBYNRFTO-HNNXBMFYSA-N
MW455.49 g/mol
LogP5.20
Rot. Bonds6

About 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide

4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide (PubChem CID 122431682) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide
PubChem CID122431682
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N[C@@H](C)c3nc4ccncc4[nH]3)ccc12
InChIInChI=1S/C26H22FN5O2/c1-3-34-24-13-21(16-4-7-18(27)8-5-16)30-22-12-17(6-9-19(22)24)26(33)29-15(2)25-31-20-10-11-28-14-23(20)32-25/h4-15H,3H2,1-2H3,(H,29,33)(H,31,32)/t15-/m0/s1
InChIKeyUZQYXXFBYNRFTO-HNNXBMFYSA-N
XLogP5.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide (CID 122431682) is 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N[C@@H](C)c3nc4ccncc4[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide?
The InChIKey is UZQYXXFBYNRFTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-3-34-24-13-21(16-4-7-18(27)8-5-16)30-22-12-17(6-9-19(22)24)26(33)29-15(2)25-31-20-10-11-28-14-23(20)32-25/h4-15H,3H2,1-2H3,(H,29,33)(H,31,32)/t15-/m0/s1.
What are the key properties of 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluorophenyl)-N-[(1S)-1-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).