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

C24H25FN6O2 — CID 130470501

IUPAC4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCOCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4C)c(C(N)=O)cnc3cc2F)cn1
InChIInChI=1S/C24H25FN6O2/c1-13-11-31(3)30-22(13)14(2)29-23-18-7-17(15-5-6-16(12-33-4)27-9-15)20(25)8-21(18)28-10-19(23)24(26)32/h5-11,14H,12H2,1-4H3,(H2,26,32)(H,28,29)/t14-/m0/s1
InChIKeyKQYCKJMIYOJHEH-AWEZNQCLSA-N
MW448.50 g/mol
LogP3.90
Rot. Bonds7

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

4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 130470501) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID130470501
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCOCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4C)c(C(N)=O)cnc3cc2F)cn1
InChIInChI=1S/C24H25FN6O2/c1-13-11-31(3)30-22(13)14(2)29-23-18-7-17(15-5-6-16(12-33-4)27-9-15)20(25)8-21(18)28-10-19(23)24(26)32/h5-11,14H,12H2,1-4H3,(H2,26,32)(H,28,29)/t14-/m0/s1
InChIKeyKQYCKJMIYOJHEH-AWEZNQCLSA-N
XLogP3.90
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 130470501) is 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide is COCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4C)c(C(N)=O)cnc3cc2F)cn1.
What is the InChIKey of 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is KQYCKJMIYOJHEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-13-11-31(3)30-22(13)14(2)29-23-18-7-17(15-5-6-16(12-33-4)27-9-15)20(25)8-21(18)28-10-19(23)24(26)32/h5-11,14H,12H2,1-4H3,(H2,26,32)(H,28,29)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 130470501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).