N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide

C18H23ClN4O4 — CID 146110075

IUPACN-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide
SMILESCOc1cn(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C)cc1=O
InChIInChI=1S/C18H23ClN4O4/c1-11-3-16(25)17(27-2)9-22(11)10-18(26)21-14-4-12(5-15(14)24)7-23-8-13(19)6-20-23/h3,6,8-9,12,14-15,24H,4-5,7,10H2,1-2H3,(H,21,26)/t12?,14-,15-/m1/s1
InChIKeyJUJKOGFBWWGATK-JENMUQSASA-N
MW394.86 g/mol
LogP0.97
Rot. Bonds6

About N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide

N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide (PubChem CID 146110075) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide
PubChem CID146110075
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC NameN-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide
SMILESCOc1cn(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C)cc1=O
InChIInChI=1S/C18H23ClN4O4/c1-11-3-16(25)17(27-2)9-22(11)10-18(26)21-14-4-12(5-15(14)24)7-23-8-13(19)6-20-23/h3,6,8-9,12,14-15,24H,4-5,7,10H2,1-2H3,(H,21,26)/t12?,14-,15-/m1/s1
InChIKeyJUJKOGFBWWGATK-JENMUQSASA-N
XLogP0.97
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide (CID 146110075) is N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide is COc1cn(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C)cc1=O.
What is the InChIKey of N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide?
The InChIKey is JUJKOGFBWWGATK-JENMUQSASA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-11-3-16(25)17(27-2)9-22(11)10-18(26)21-14-4-12(5-15(14)24)7-23-8-13(19)6-20-23/h3,6,8-9,12,14-15,24H,4-5,7,10H2,1-2H3,(H,21,26)/t12?,14-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide?
N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide has a molecular weight of 394.86 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]-2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 146110075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).