[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C22H22ClFN4O — CID 95092591

IUPAC[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc2c(Nc3ccc(Cl)c(F)c3)c(C(=O)N3CCC[C@H](C)C3)cnc2n1
InChIInChI=1S/C22H22ClFN4O/c1-13-4-3-9-28(12-13)22(29)17-11-25-21-16(7-5-14(2)26-21)20(17)27-15-6-8-18(23)19(24)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyAHNRKWWPELKCDU-ZDUSSCGKSA-N
MW412.90 g/mol
LogP5.35
Rot. Bonds3

About [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 95092591) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID95092591
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc2c(Nc3ccc(Cl)c(F)c3)c(C(=O)N3CCC[C@H](C)C3)cnc2n1
InChIInChI=1S/C22H22ClFN4O/c1-13-4-3-9-28(12-13)22(29)17-11-25-21-16(7-5-14(2)26-21)20(17)27-15-6-8-18(23)19(24)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyAHNRKWWPELKCDU-ZDUSSCGKSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 95092591) is [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1ccc2c(Nc3ccc(Cl)c(F)c3)c(C(=O)N3CCC[C@H](C)C3)cnc2n1.
What is the InChIKey of [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is AHNRKWWPELKCDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-13-4-3-9-28(12-13)22(29)17-11-25-21-16(7-5-14(2)26-21)20(17)27-15-6-8-18(23)19(24)10-15/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 412.90 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 95092591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).