N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide

C29H28ClN5O4S — CID 170544789

IUPACN-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCc2cc3nc(-c4cccc(N5CC[C@H]6OCC[C@@H]6C5)n4)ccc3cn2)ccc1Cl
InChIInChI=1S/C29H28ClN5O4S/c1-40(37,38)27-13-18(5-7-22(27)30)29(36)32-16-21-14-25-19(15-31-21)6-8-24(33-25)23-3-2-4-28(34-23)35-11-9-26-20(17-35)10-12-39-26/h2-8,13-15,20,26H,9-12,16-17H2,1H3,(H,32,36)/t20-,26-/m1/s1
InChIKeyZDJRTXGSWWYEDN-FQRUVTKNSA-N
MW578.09 g/mol
LogP4.29
Rot. Bonds6

About N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide

N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide (PubChem CID 170544789) has the molecular formula C29H28ClN5O4S and a molecular weight of 578.09 g/mol. Its IUPAC name is N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide
PubChem CID170544789
Molecular FormulaC29H28ClN5O4S
Molecular Weight578.09 g/mol
Exact Mass577.16
IUPAC NameN-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCc2cc3nc(-c4cccc(N5CC[C@H]6OCC[C@@H]6C5)n4)ccc3cn2)ccc1Cl
InChIInChI=1S/C29H28ClN5O4S/c1-40(37,38)27-13-18(5-7-22(27)30)29(36)32-16-21-14-25-19(15-31-21)6-8-24(33-25)23-3-2-4-28(34-23)35-11-9-26-20(17-35)10-12-39-26/h2-8,13-15,20,26H,9-12,16-17H2,1H3,(H,32,36)/t20-,26-/m1/s1
InChIKeyZDJRTXGSWWYEDN-FQRUVTKNSA-N
XLogP4.29
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.09
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide with MolForge

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Related Compounds

4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665280
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,4R)-4-hydroxy-3-methylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,3-dimethyl-5-methylsulfonylbenzamide
CID 176665431
N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 176665279
3-(difluoromethylsulfonyl)-N-[[2-[6-[(2S)-2-methylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide;molecular hydrogen
CID 176665900
3-chloro-N-[[2-[6-(2-methylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylbenzamide
CID 176665236
3-chloro-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665711
CID 176665731
CID 176665731
4-(difluoromethyl)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 170544628
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfanylbenzamide
CID 176665353
4-ethyl-N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 176665328
N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-formyl-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
CID 176665222

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide?
The IUPAC name of N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide (CID 170544789) is N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)NCc2cc3nc(-c4cccc(N5CC[C@H]6OCC[C@@H]6C5)n4)ccc3cn2)ccc1Cl.
What is the InChIKey of N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide?
The InChIKey is ZDJRTXGSWWYEDN-FQRUVTKNSA-N. The full InChI is InChI=1S/C29H28ClN5O4S/c1-40(37,38)27-13-18(5-7-22(27)30)29(36)32-16-21-14-25-19(15-31-21)6-8-24(33-25)23-3-2-4-28(34-23)35-11-9-26-20(17-35)10-12-39-26/h2-8,13-15,20,26H,9-12,16-17H2,1H3,(H,32,36)/t20-,26-/m1/s1.
What are the key properties of N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide?
N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide has a molecular weight of 578.09 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).