CID 162380849

C24H27FN7O3Si — CID 162380849

IUPAC—
SMILESC=CC(=O)N1C[Si](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C24H27FN7O3Si/c1-5-21(33)31-14-36(12-16(31)11-35-4)32-24(27-3)22(23(26)34)18(29-32)8-7-15-9-19-20(10-17(15)25)30(6-2)13-28-19/h5,9-10,13,16,27H,1,6,11-12,14H2,2-4H3,(H2,26,34)/t16-/m0/s1
InChIKeyHKIJTGXVJOYCBM-INIZCTEOSA-N
MW508.61 g/mol
LogP1.35
Rot. Bonds7

About CID 162380849

CID 162380849 (PubChem CID 162380849) has the molecular formula C24H27FN7O3Si and a molecular weight of 508.61 g/mol.

Molecular Properties

Compound NameCID 162380849
PubChem CID162380849
Molecular FormulaC24H27FN7O3Si
Molecular Weight508.61 g/mol
Exact Mass508.19
IUPAC Name—
SMILESC=CC(=O)N1C[Si](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C24H27FN7O3Si/c1-5-21(33)31-14-36(12-16(31)11-35-4)32-24(27-3)22(23(26)34)18(29-32)8-7-15-9-19-20(10-17(15)25)30(6-2)13-28-19/h5,9-10,13,16,27H,1,6,11-12,14H2,2-4H3,(H2,26,34)/t16-/m0/s1
InChIKeyHKIJTGXVJOYCBM-INIZCTEOSA-N
XLogP1.35
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 162380625
3-[2-[6-fluoro-1-(oxetan-3-yl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381766
3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381308
3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380967
1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382510
3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381485
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780188
3-[2-[4,6-difluoro-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381598
3-[2-[1-(difluoromethyl)-6-fluorobenzimidazol-5-yl]ethynyl]-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;1-(difluoromethyl)-6-fluoro-5-iodobenzimidazole;3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 165088459
CID 162380655
CID 162380655
3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]methyl]pyrazole-4-carboxamide
CID 167082071
5-amino-3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381836

Frequently Asked Questions

What is the IUPAC name of CID 162380849?
The IUPAC name of CID 162380849 (CID 162380849) is not available.
What is the SMILES notation for CID 162380849?
The canonical SMILES for CID 162380849 is C=CC(=O)N1C[Si](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of CID 162380849?
The InChIKey is HKIJTGXVJOYCBM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN7O3Si/c1-5-21(33)31-14-36(12-16(31)11-35-4)32-24(27-3)22(23(26)34)18(29-32)8-7-15-9-19-20(10-17(15)25)30(6-2)13-28-19/h5,9-10,13,16,27H,1,6,11-12,14H2,2-4H3,(H2,26,34)/t16-/m0/s1.
What are the key properties of CID 162380849?
CID 162380849 has a molecular weight of 508.61 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162380849 is sourced from PubChem (CID 162380849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).