N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide

C30H37ClFN5O4S — CID 143738027

IUPACN-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide
SMILESCOC1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(CNC(=O)c4ccc(F)cc4)c3)c3c2CCN(S(C)=O)C3)CC1
InChIInChI=1S/C30H37ClFN5O4S/c1-41-25-9-12-35(13-10-25)17-24(38)18-37-28-11-14-36(42(2)40)19-26(28)29(34-37)21-5-8-27(31)22(15-21)16-33-30(39)20-3-6-23(32)7-4-20/h3-8,15,24-25,38H,9-14,16-19H2,1-2H3,(H,33,39)
InChIKeyCZJRJESGXAVCRP-UHFFFAOYSA-N
MW618.18 g/mol
LogP3.40
Rot. Bonds10

About N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide

N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide (PubChem CID 143738027) has the molecular formula C30H37ClFN5O4S and a molecular weight of 618.18 g/mol. Its IUPAC name is N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide
PubChem CID143738027
Molecular FormulaC30H37ClFN5O4S
Molecular Weight618.18 g/mol
Exact Mass617.22
IUPAC NameN-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide
SMILESCOC1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(CNC(=O)c4ccc(F)cc4)c3)c3c2CCN(S(C)=O)C3)CC1
InChIInChI=1S/C30H37ClFN5O4S/c1-41-25-9-12-35(13-10-25)17-24(38)18-37-28-11-14-36(42(2)40)19-26(28)29(34-37)21-5-8-27(31)22(15-21)16-33-30(39)20-3-6-23(32)7-4-20/h3-8,15,24-25,38H,9-14,16-19H2,1-2H3,(H,33,39)
InChIKeyCZJRJESGXAVCRP-UHFFFAOYSA-N
XLogP3.40
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.18
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide (CID 143738027) is N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide is COC1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(CNC(=O)c4ccc(F)cc4)c3)c3c2CCN(S(C)=O)C3)CC1.
What is the InChIKey of N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?
The InChIKey is CZJRJESGXAVCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O4S/c1-41-25-9-12-35(13-10-25)17-24(38)18-37-28-11-14-36(42(2)40)19-26(28)29(34-37)21-5-8-27(31)22(15-21)16-33-30(39)20-3-6-23(32)7-4-20/h3-8,15,24-25,38H,9-14,16-19H2,1-2H3,(H,33,39).
What are the key properties of N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?
N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide has a molecular weight of 618.18 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[1-[2-hydroxy-3-(4-methoxypiperidin-1-yl)propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 143738027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).