CID 162380655

C26H29ClN7O3Si — CID 162380655

IUPAC—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4nc(C)n(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29ClN7O3Si/c1-6-22(35)33-14-26(38,12-17(33)13-37-5)34-25(29-4)23(24(28)36)19(31-34)9-8-16-10-20-21(11-18(16)27)32(7-2)15(3)30-20/h6,10-11,17,29H,1,7,12-14H2,2-5H3,(H2,28,36)/t17-,26-/m1/s1
InChIKeyYBPVWYNGSBEETM-WGDIFIGCSA-N
MW551.10 g/mol
LogP2.01
Rot. Bonds7

About CID 162380655

CID 162380655 (PubChem CID 162380655) has the molecular formula C26H29ClN7O3Si and a molecular weight of 551.10 g/mol.

Molecular Properties

Compound NameCID 162380655
PubChem CID162380655
Molecular FormulaC26H29ClN7O3Si
Molecular Weight551.10 g/mol
Exact Mass550.18
IUPAC Name—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4nc(C)n(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29ClN7O3Si/c1-6-22(35)33-14-26(38,12-17(33)13-37-5)34-25(29-4)23(24(28)36)19(31-34)9-8-16-10-20-21(11-18(16)27)32(7-2)15(3)30-20/h6,10-11,17,29H,1,7,12-14H2,2-5H3,(H2,28,36)/t17-,26-/m1/s1
InChIKeyYBPVWYNGSBEETM-WGDIFIGCSA-N
XLogP2.01
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.10
LogP ≤ 52.01
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-(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-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381160
CID 162380849
CID 162380849
1-[(2R)-4-[4-amino-3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388672
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
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
3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381241
3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081927
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-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380733
3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-1-enylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 175915233
3-[2-[1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380615

Frequently Asked Questions

What is the IUPAC name of CID 162380655?
The IUPAC name of CID 162380655 (CID 162380655) is not available.
What is the SMILES notation for CID 162380655?
The canonical SMILES for CID 162380655 is C=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4nc(C)n(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of CID 162380655?
The InChIKey is YBPVWYNGSBEETM-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H29ClN7O3Si/c1-6-22(35)33-14-26(38,12-17(33)13-37-5)34-25(29-4)23(24(28)36)19(31-34)9-8-16-10-20-21(11-18(16)27)32(7-2)15(3)30-20/h6,10-11,17,29H,1,7,12-14H2,2-5H3,(H2,28,36)/t17-,26-/m1/s1.
What are the key properties of CID 162380655?
CID 162380655 has a molecular weight of 551.10 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162380655 is sourced from PubChem (CID 162380655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).