2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

C27H30BN3O3 — CID 169024758

IUPAC2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C3CC3)c2)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C27H30BN3O3/c1-17-23(19-7-6-8-21(13-19)28-33-26(2,3)27(4,5)34-28)15-22(16-30-17)31-25(32)20-11-12-29-24(14-20)18-9-10-18/h6-8,11-16,18H,9-10H2,1-5H3,(H,31,32)
InChIKeyPCCCRFHKQOAUEP-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.88
Rot. Bonds5

About 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 169024758) has the molecular formula C27H30BN3O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID169024758
Molecular FormulaC27H30BN3O3
Molecular Weight455.37 g/mol
Exact Mass455.24
IUPAC Name2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C3CC3)c2)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C27H30BN3O3/c1-17-23(19-7-6-8-21(13-19)28-33-26(2,3)27(4,5)34-28)15-22(16-30-17)31-25(32)20-11-12-29-24(14-20)18-9-10-18/h6-8,11-16,18H,9-10H2,1-5H3,(H,31,32)
InChIKeyPCCCRFHKQOAUEP-UHFFFAOYSA-N
XLogP4.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
CID 169024567
N-[5-(5-chloro-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-cyclopropylpyridine-4-carboxamide
CID 168930712
N-[4-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930622
N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-cyclopropylpyridine-4-carboxamide
CID 155216301
2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 174076787
2-cyclopropyl-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 90460391
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 168929975
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-[5-[3-(2-aminopyrimidin-4-yl)phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930131
N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836608

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (CID 169024758) is 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C3CC3)c2)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is PCCCRFHKQOAUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O3/c1-17-23(19-7-6-8-21(13-19)28-33-26(2,3)27(4,5)34-28)15-22(16-30-17)31-25(32)20-11-12-29-24(14-20)18-9-10-18/h6-8,11-16,18H,9-10H2,1-5H3,(H,31,32).
What are the key properties of 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 169024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).