N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

C19H19ClFN3O3 — CID 159295798

IUPACN-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@H](C)c3ccc(Cl)c(F)c3)nc(CO)c21
InChIInChI=1S/C19H19ClFN3O3/c1-10(11-3-4-14(20)15(21)6-11)23-17(26)7-13-5-12-8-22-19(27-2)18(12)16(9-25)24-13/h3-6,10,25H,7-9H2,1-2H3,(H,23,26)/t10-/m1/s1
InChIKeyLARWUOQIGRYYMY-SNVBAGLBSA-N
MW391.83 g/mol
LogP2.69
Rot. Bonds5

About N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (PubChem CID 159295798) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
PubChem CID159295798
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC NameN-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@H](C)c3ccc(Cl)c(F)c3)nc(CO)c21
InChIInChI=1S/C19H19ClFN3O3/c1-10(11-3-4-14(20)15(21)6-11)23-17(26)7-13-5-12-8-22-19(27-2)18(12)16(9-25)24-13/h3-6,10,25H,7-9H2,1-2H3,(H,23,26)/t10-/m1/s1
InChIKeyLARWUOQIGRYYMY-SNVBAGLBSA-N
XLogP2.69
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
CID 157265556
2-[3-methoxy-4-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 161137251
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 148644692
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 51073344
1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365077
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-2-ylacetamide
CID 56704438
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329640
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 8025380
3-(2-chlorophenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 46674104
N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 158823369
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (CID 159295798) is N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is COC1=NCc2cc(CC(=O)N[C@H](C)c3ccc(Cl)c(F)c3)nc(CO)c21.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The InChIKey is LARWUOQIGRYYMY-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-10(11-3-4-14(20)15(21)6-11)23-17(26)7-13-5-12-8-22-19(27-2)18(12)16(9-25)24-13/h3-6,10,25H,7-9H2,1-2H3,(H,23,26)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide has a molecular weight of 391.83 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 159295798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).