N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide

C29H36BN5O5 — CID 174051900

IUPACN-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide
SMILESCC1(C)OB(C(CCCc2ccccc2)NC(=O)C(COc2ccccn2)NC(=O)c2cnccn2)OC1(C)C
InChIInChI=1S/C29H36BN5O5/c1-28(2)29(3,4)40-30(39-28)24(14-10-13-21-11-6-5-7-12-21)35-27(37)23(20-38-25-15-8-9-16-33-25)34-26(36)22-19-31-17-18-32-22/h5-9,11-12,15-19,23-24H,10,13-14,20H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyMHZZMLNXCXGVAP-UHFFFAOYSA-N
MW545.45 g/mol
LogP3.19
Rot. Bonds12

About N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide

N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide (PubChem CID 174051900) has the molecular formula C29H36BN5O5 and a molecular weight of 545.45 g/mol. Its IUPAC name is N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide
PubChem CID174051900
Molecular FormulaC29H36BN5O5
Molecular Weight545.45 g/mol
Exact Mass545.28
IUPAC NameN-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide
SMILESCC1(C)OB(C(CCCc2ccccc2)NC(=O)C(COc2ccccn2)NC(=O)c2cnccn2)OC1(C)C
InChIInChI=1S/C29H36BN5O5/c1-28(2)29(3,4)40-30(39-28)24(14-10-13-21-11-6-5-7-12-21)35-27(37)23(20-38-25-15-8-9-16-33-25)34-26(36)22-19-31-17-18-32-22/h5-9,11-12,15-19,23-24H,10,13-14,20H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyMHZZMLNXCXGVAP-UHFFFAOYSA-N
XLogP3.19
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide (CID 174051900) is N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide is CC1(C)OB(C(CCCc2ccccc2)NC(=O)C(COc2ccccn2)NC(=O)c2cnccn2)OC1(C)C.
What is the InChIKey of N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is MHZZMLNXCXGVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BN5O5/c1-28(2)29(3,4)40-30(39-28)24(14-10-13-21-11-6-5-7-12-21)35-27(37)23(20-38-25-15-8-9-16-33-25)34-26(36)22-19-31-17-18-32-22/h5-9,11-12,15-19,23-24H,10,13-14,20H2,1-4H3,(H,34,36)(H,35,37).
What are the key properties of N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide?
N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 545.45 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174051900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).