CID 167490859

C21H19BN6O3 — CID 167490859

IUPAC—
SMILES[B]c1cncc(NC(=O)[C@@H]2C[C@H]3CC3N2C(=O)Cn2nc(C(C)=O)c3ccccc32)n1
InChIInChI=1S/C21H19BN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15?,16+/m1/s1
InChIKeyCHQLNYZDCFZHDZ-TYVLWQRCSA-N
MW414.23 g/mol
LogP0.45
Rot. Bonds5

About CID 167490859

CID 167490859 (PubChem CID 167490859) has the molecular formula C21H19BN6O3 and a molecular weight of 414.23 g/mol.

Molecular Properties

Compound NameCID 167490859
PubChem CID167490859
Molecular FormulaC21H19BN6O3
Molecular Weight414.23 g/mol
Exact Mass414.16
IUPAC Name—
SMILES[B]c1cncc(NC(=O)[C@@H]2C[C@H]3CC3N2C(=O)Cn2nc(C(C)=O)c3ccccc32)n1
InChIInChI=1S/C21H19BN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15?,16+/m1/s1
InChIKeyCHQLNYZDCFZHDZ-TYVLWQRCSA-N
XLogP0.45
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72720548
1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone
CID 148839826
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643070
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126642910
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[(1R,3S)-3-methoxycyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72721573
1-[2-[(1R,3S,5R)-3-[[(3R)-3-methylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118093304
(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 171400023
1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 163942175
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4,4-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72721170
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052541
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
(1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 129229645

Frequently Asked Questions

What is the IUPAC name of CID 167490859?
The IUPAC name of CID 167490859 (CID 167490859) is not available.
What is the SMILES notation for CID 167490859?
The canonical SMILES for CID 167490859 is [B]c1cncc(NC(=O)[C@@H]2C[C@H]3CC3N2C(=O)Cn2nc(C(C)=O)c3ccccc32)n1.
What is the InChIKey of CID 167490859?
The InChIKey is CHQLNYZDCFZHDZ-TYVLWQRCSA-N. The full InChI is InChI=1S/C21H19BN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15?,16+/m1/s1.
What are the key properties of CID 167490859?
CID 167490859 has a molecular weight of 414.23 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167490859 is sourced from PubChem (CID 167490859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).