4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide

C25H23FN4O2 — CID 138404027

IUPAC4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cnc(C)nc4)ccc23)c(F)c1
InChIInChI=1S/C25H23FN4O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26/h4-7,9-14H,8H2,1-3H3,(H2,27,31)/t14-/m0/s1
InChIKeyGOJDHJGOUFNSSC-AWEZNQCLSA-N
MW430.48 g/mol
LogP4.59
Rot. Bonds6

About 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide

4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide (PubChem CID 138404027) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
PubChem CID138404027
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cnc(C)nc4)ccc23)c(F)c1
InChIInChI=1S/C25H23FN4O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26/h4-7,9-14H,8H2,1-3H3,(H2,27,31)/t14-/m0/s1
InChIKeyGOJDHJGOUFNSSC-AWEZNQCLSA-N
XLogP4.59
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide (CID 138404027) is 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cnc(C)nc4)ccc23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?
The InChIKey is GOJDHJGOUFNSSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-14(8-16-12-28-15(2)29-13-16)17-4-6-20-21(11-24(25(27)31)30-23(20)9-17)19-7-5-18(32-3)10-22(19)26/h4-7,9-14H,8H2,1-3H3,(H2,27,31)/t14-/m0/s1.
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide?
4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-7-[(2S)-1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 138404027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).