7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide

C23H22F2N6O2 — CID 130470509

IUPAC7-fluoro-6-[2-fluoro-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)c(F)n1
InChIInChI=1S/C23H22F2N6O2/c1-12(19-6-7-31(2)30-19)28-21-16-8-15(14-5-4-13(11-33-3)29-22(14)25)18(24)9-20(16)27-10-17(21)23(26)32/h4-10,12H,11H2,1-3H3,(H2,26,32)(H,27,28)/t12-/m0/s1
InChIKeyPGGHAVFPFPAMEW-LBPRGKRZSA-N
MW452.47 g/mol
LogP3.73
Rot. Bonds7

About 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide

7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide (PubChem CID 130470509) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide
PubChem CID130470509
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name7-fluoro-6-[2-fluoro-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)c(F)n1
InChIInChI=1S/C23H22F2N6O2/c1-12(19-6-7-31(2)30-19)28-21-16-8-15(14-5-4-13(11-33-3)29-22(14)25)18(24)9-20(16)27-10-17(21)23(26)32/h4-10,12H,11H2,1-3H3,(H2,26,32)(H,27,28)/t12-/m0/s1
InChIKeyPGGHAVFPFPAMEW-LBPRGKRZSA-N
XLogP3.73
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The IUPAC name of 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide (CID 130470509) is 7-fluoro-6-[2-fluoro-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-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The canonical SMILES for 7-fluoro-6-[2-fluoro-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)c(F)n1.
What is the InChIKey of 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
The InChIKey is PGGHAVFPFPAMEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-12(19-6-7-31(2)30-19)28-21-16-8-15(14-5-4-13(11-33-3)29-22(14)25)18(24)9-20(16)27-10-17(21)23(26)32/h4-10,12H,11H2,1-3H3,(H2,26,32)(H,27,28)/t12-/m0/s1.
What are the key properties of 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide?
7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 130470509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).