N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine

C20H21ClFN3O2 — CID 87384810

IUPACN-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3Cl)c2F)c(OC)c1
InChIInChI=1S/C20H21ClFN3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)22)16-5-4-8-23-20(16)21/h4-10,24H,11-12H2,1-3H3
InChIKeyVCFIAXZZFWHERC-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.52
Rot. Bonds7

About N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine

N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine (PubChem CID 87384810) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
PubChem CID87384810
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC NameN-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3Cl)c2F)c(OC)c1
InChIInChI=1S/C20H21ClFN3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)22)16-5-4-8-23-20(16)21/h4-10,24H,11-12H2,1-3H3
InChIKeyVCFIAXZZFWHERC-UHFFFAOYSA-N
XLogP4.52
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine
CID 67396635
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
1-(2-chloro-3-pyridinyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylmethanamine
CID 139621054
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
N-[(6-bromoquinolin-4-yl)methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 178046475
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 78816833
3-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 107208235
2-chloro-3-(3,4-dimethoxyphenyl)pyridine
CID 82087270
2-N-[(2,4-dimethoxyphenyl)methyl]-3-N-methyl-3-N-piperidin-4-ylpyridine-2,3-diamine
CID 174573113
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine (CID 87384810) is N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The canonical SMILES for N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine is COc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3Cl)c2F)c(OC)c1.
What is the InChIKey of N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The InChIKey is VCFIAXZZFWHERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)22)16-5-4-8-23-20(16)21/h4-10,24H,11-12H2,1-3H3.
What are the key properties of N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine has a molecular weight of 389.86 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1H-pyrrol-3-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 87384810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).