CID 174283512

C21H28BFN4O2 — CID 174283512

IUPAC—
SMILES[B]c1ccc(NC(=O)C(NC(=O)C(C)C/C=N/C)C(C2CCC2)C2CC2)nc1F
InChIInChI=1S/C21H28BFN4O2/c1-12(10-11-24-2)20(28)27-18(17(14-6-7-14)13-4-3-5-13)21(29)26-16-9-8-15(22)19(23)25-16/h8-9,11-14,17-18H,3-7,10H2,1-2H3,(H,27,28)(H,25,26,29)/b24-11+
InChIKeyHSJGVLLYKKHEBD-BHGWPJFGSA-N
MW398.29 g/mol
LogP1.99
Rot. Bonds9

About CID 174283512

CID 174283512 (PubChem CID 174283512) has the molecular formula C21H28BFN4O2 and a molecular weight of 398.29 g/mol.

Molecular Properties

Compound NameCID 174283512
PubChem CID174283512
Molecular FormulaC21H28BFN4O2
Molecular Weight398.29 g/mol
Exact Mass398.23
IUPAC Name—
SMILES[B]c1ccc(NC(=O)C(NC(=O)C(C)C/C=N/C)C(C2CCC2)C2CC2)nc1F
InChIInChI=1S/C21H28BFN4O2/c1-12(10-11-24-2)20(28)27-18(17(14-6-7-14)13-4-3-5-13)21(29)26-16-9-8-15(22)19(23)25-16/h8-9,11-14,17-18H,3-7,10H2,1-2H3,(H,27,28)(H,25,26,29)/b24-11+
InChIKeyHSJGVLLYKKHEBD-BHGWPJFGSA-N
XLogP1.99
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433303
(Z)-4-amino-N-[1,1-dicyclopropyl-3-[[5-(2-ethyl-5-methoxy-3-pyridinyl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
CID 171649326
N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 163478630
2-(cyclopropylmethyl)-N-[(2S)-1,1-dicyclohexyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]pyrazole-3-carboxamide
CID 175433081
N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 170087111
N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 175433045
N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 175433144
N-[(2S)-1,1-dicyclopropyl-3-[[5-(3,5-dimethyltriazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168868995
N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
CID 175433353
N-[(2S)-1,1-dicyclopropyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
CID 168869093
N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 168868994
N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 175433242

Frequently Asked Questions

What is the IUPAC name of CID 174283512?
The IUPAC name of CID 174283512 (CID 174283512) is not available.
What is the SMILES notation for CID 174283512?
The canonical SMILES for CID 174283512 is [B]c1ccc(NC(=O)C(NC(=O)C(C)C/C=N/C)C(C2CCC2)C2CC2)nc1F.
What is the InChIKey of CID 174283512?
The InChIKey is HSJGVLLYKKHEBD-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H28BFN4O2/c1-12(10-11-24-2)20(28)27-18(17(14-6-7-14)13-4-3-5-13)21(29)26-16-9-8-15(22)19(23)25-16/h8-9,11-14,17-18H,3-7,10H2,1-2H3,(H,27,28)(H,25,26,29)/b24-11+.
What are the key properties of CID 174283512?
CID 174283512 has a molecular weight of 398.29 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174283512 is sourced from PubChem (CID 174283512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).