7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide

C23H23FN6O2 — CID 130470684

IUPAC7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
SMILESCOCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIInChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1
InChIKeyXHNKFGYYGPLYPT-ZDUSSCGKSA-N
MW434.48 g/mol
LogP3.59
Rot. Bonds7

About 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide

7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide (PubChem CID 130470684) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
PubChem CID130470684
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
SMILESCOCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIInChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1
InChIKeyXHNKFGYYGPLYPT-ZDUSSCGKSA-N
XLogP3.59
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The IUPAC name of 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide (CID 130470684) is 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The canonical SMILES for 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide is COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1.
What is the InChIKey of 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The InChIKey is XHNKFGYYGPLYPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1.
What are the key properties of 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 130470684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).