N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide

C31H34FN5O2S — CID 176665435

IUPACN-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3nc(-c4ccc(F)c(N5CC(C)CC(C)C5)n4)ccc3cn2)cc1SCCO
InChIInChI=1S/C31H34FN5O2S/c1-19-12-20(2)18-37(17-19)30-25(32)7-9-27(36-30)26-8-6-23-15-33-24(14-28(23)35-26)16-34-31(39)22-5-4-21(3)29(13-22)40-11-10-38/h4-9,13-15,19-20,38H,10-12,16-18H2,1-3H3,(H,34,39)
InChIKeyGRNGVARRJMQNFN-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.64
Rot. Bonds8

About N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide

N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide (PubChem CID 176665435) has the molecular formula C31H34FN5O2S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide
PubChem CID176665435
Molecular FormulaC31H34FN5O2S
Molecular Weight559.71 g/mol
Exact Mass559.24
IUPAC NameN-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3nc(-c4ccc(F)c(N5CC(C)CC(C)C5)n4)ccc3cn2)cc1SCCO
InChIInChI=1S/C31H34FN5O2S/c1-19-12-20(2)18-37(17-19)30-25(32)7-9-27(36-30)26-8-6-23-15-33-24(14-28(23)35-26)16-34-31(39)22-5-4-21(3)29(13-22)40-11-10-38/h4-9,13-15,19-20,38H,10-12,16-18H2,1-3H3,(H,34,39)
InChIKeyGRNGVARRJMQNFN-UHFFFAOYSA-N
XLogP5.64
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide
CID 176665579
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-4-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-(2-hydroxyethylsulfanyl)-6-methylpyridine-3-carboxamide
CID 176666719
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfanylpyridine-3-carboxamide
CID 176666909
CID 176665731
CID 176665731
3-chloro-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665711
3-cyano-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665227
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methylpyridine-2-carboxamide
CID 176666740
N-[[2-[6-[(3S,5R)-4-(2-hydroxyethyl)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 176665510
N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methyl-5-(tetrazol-1-yl)benzamide
CID 176665846
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665359
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609
N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665915

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide?
The IUPAC name of N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide (CID 176665435) is N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide.
What is the SMILES notation for N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide?
The canonical SMILES for N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide is Cc1ccc(C(=O)NCc2cc3nc(-c4ccc(F)c(N5CC(C)CC(C)C5)n4)ccc3cn2)cc1SCCO.
What is the InChIKey of N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide?
The InChIKey is GRNGVARRJMQNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2S/c1-19-12-20(2)18-37(17-19)30-25(32)7-9-27(36-30)26-8-6-23-15-33-24(14-28(23)35-26)16-34-31(39)22-5-4-21(3)29(13-22)40-11-10-38/h4-9,13-15,19-20,38H,10-12,16-18H2,1-3H3,(H,34,39).
What are the key properties of N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide?
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide has a molecular weight of 559.71 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide is sourced from PubChem (CID 176665435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).