5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen

C23H33FN4O2 — CID 161415535

IUPAC5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)nc1.[H][H]
InChIInChI=1S/C23H31FN4O2.H2/c1-5-6-13-30-19-8-9-21(25-15-19)23(29)27(4)17-7-10-22(20(24)14-17)28-12-11-18(16-28)26(2)3;/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3;1H
InChIKeyVWANNALDZHNWMG-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.06
Rot. Bonds8

About 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen

5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen (PubChem CID 161415535) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
PubChem CID161415535
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)nc1.[H][H]
InChIInChI=1S/C23H31FN4O2.H2/c1-5-6-13-30-19-8-9-21(25-15-19)23(29)27(4)17-7-10-22(20(24)14-17)28-12-11-18(16-28)26(2)3;/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3;1H
InChIKeyVWANNALDZHNWMG-UHFFFAOYSA-N
XLogP4.06
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
N-[4-[3-[acetyl-(3,3-difluorocyclobutyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58866466
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159475923
N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58867688
4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
CID 89335384
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen (CID 161415535) is 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(N(C)C)C3)c(F)c2)nc1.[H][H].
What is the InChIKey of 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen?
The InChIKey is VWANNALDZHNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.H2/c1-5-6-13-30-19-8-9-21(25-15-19)23(29)27(4)17-7-10-22(20(24)14-17)28-12-11-18(16-28)26(2)3;/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3;1H.
What are the key properties of 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen?
5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen has a molecular weight of 416.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161415535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).