CID 164542945

C18H17B2N5O4 — CID 164542945

IUPAC—
SMILES[B]C1=CB(O)Oc2ccc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)cc21
InChIInChI=1S/C18H17B2N5O4/c19-14-6-20(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24)
InChIKeyMGMIJZVCGNQAEK-UHFFFAOYSA-N
MW388.99 g/mol
LogP0.75
Rot. Bonds4

About CID 164542945

CID 164542945 (PubChem CID 164542945) has the molecular formula C18H17B2N5O4 and a molecular weight of 388.99 g/mol.

Molecular Properties

Compound NameCID 164542945
PubChem CID164542945
Molecular FormulaC18H17B2N5O4
Molecular Weight388.99 g/mol
Exact Mass389.15
IUPAC Name—
SMILES[B]C1=CB(O)Oc2ccc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)cc21
InChIInChI=1S/C18H17B2N5O4/c19-14-6-20(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24)
InChIKeyMGMIJZVCGNQAEK-UHFFFAOYSA-N
XLogP0.75
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.99
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991

Frequently Asked Questions

What is the IUPAC name of CID 164542945?
The IUPAC name of CID 164542945 (CID 164542945) is not available.
What is the SMILES notation for CID 164542945?
The canonical SMILES for CID 164542945 is [B]C1=CB(O)Oc2ccc(Nc3nn(C4COCCC4C#N)cc3C(N)=O)cc21.
What is the InChIKey of CID 164542945?
The InChIKey is MGMIJZVCGNQAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17B2N5O4/c19-14-6-20(27)29-16-2-1-11(5-12(14)16)23-18-13(17(22)26)8-25(24-18)15-9-28-4-3-10(15)7-21/h1-2,5-6,8,10,15,27H,3-4,9H2,(H2,22,26)(H,23,24).
What are the key properties of CID 164542945?
CID 164542945 has a molecular weight of 388.99 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164542945 is sourced from PubChem (CID 164542945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).