N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

C25H33BClN3O4 — CID 174139301

IUPACN-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(Cl)Oc1ccc(NC(=O)c2cnc(N3CCCC3)c(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C25H33BClN3O4/c1-23(2)24(3,4)34-26(33-23)20-15-17(16-28-21(20)30-13-7-8-14-30)22(31)29-18-9-11-19(12-10-18)32-25(5,6)27/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,29,31)
InChIKeySLPOHAMHOSBYCK-UHFFFAOYSA-N
MW485.82 g/mol
LogP4.59
Rot. Bonds6

About N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (PubChem CID 174139301) has the molecular formula C25H33BClN3O4 and a molecular weight of 485.82 g/mol. Its IUPAC name is N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
PubChem CID174139301
Molecular FormulaC25H33BClN3O4
Molecular Weight485.82 g/mol
Exact Mass485.23
IUPAC NameN-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(Cl)Oc1ccc(NC(=O)c2cnc(N3CCCC3)c(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C25H33BClN3O4/c1-23(2)24(3,4)34-26(33-23)20-15-17(16-28-21(20)30-13-7-8-14-30)22(31)29-18-9-11-19(12-10-18)32-25(5,6)27/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,29,31)
InChIKeySLPOHAMHOSBYCK-UHFFFAOYSA-N
XLogP4.59
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 142402507
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyridazin-4-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 157149920
3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide
CID 123605560
5-(2,6-difluoro-4-pyridinyl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123948489
N-[4-(1,1-difluoroethoxy)phenyl]-5-pyrazin-2-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 146184263
N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrrolidin-1-yl-5-(1,2,4-triazin-6-yl)pyridine-3-carboxamide
CID 149027834
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 123610230
5-(5-methyl-1H-imidazol-2-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123565795
N-[4-(1-cyano-1-fluoroethoxy)phenyl]-5-pyrazin-2-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 170280273
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 11258289
5-(4-fluoro-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123827734
5-bromo-6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]pyridine-3-carboxamide;5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;4-bromo-1,2-thiazole;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(1,2-thiazol-4-yl)pyridine-3-carboxamide;(3R)-N,N-dimethylpyrrolidin-3-amine
CID 159340122

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (CID 174139301) is N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is CC(C)(Cl)Oc1ccc(NC(=O)c2cnc(N3CCCC3)c(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
The InChIKey is SLPOHAMHOSBYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BClN3O4/c1-23(2)24(3,4)34-26(33-23)20-15-17(16-28-21(20)30-13-7-8-14-30)22(31)29-18-9-11-19(12-10-18)32-25(5,6)27/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,29,31).
What are the key properties of N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?
N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide has a molecular weight of 485.82 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 174139301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).