CID 162380947

C25H25ClN7O3Si — CID 162380947

IUPAC—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO
InChIInChI=1S/C25H25ClN7O3Si/c1-3-21(35)31-12-25(37,10-16(31)11-34)33-24(28-2)22(23(27)36)18(30-33)7-4-14-8-19-20(9-17(14)26)32(13-29-19)15-5-6-15/h3,8-9,13,15-16,28,34H,1,5-6,10-12H2,2H3,(H2,27,36)/t16-,25-/m1/s1
InChIKeyDJVJUSFPABAWCN-PUAOIOHZSA-N
MW535.06 g/mol
LogP1.36
Rot. Bonds6

About CID 162380947

CID 162380947 (PubChem CID 162380947) has the molecular formula C25H25ClN7O3Si and a molecular weight of 535.06 g/mol.

Molecular Properties

Compound NameCID 162380947
PubChem CID162380947
Molecular FormulaC25H25ClN7O3Si
Molecular Weight535.06 g/mol
Exact Mass534.15
IUPAC Name—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO
InChIInChI=1S/C25H25ClN7O3Si/c1-3-21(35)31-12-25(37,10-16(31)11-34)33-24(28-2)22(23(27)36)18(30-33)7-4-14-8-19-20(9-17(14)26)32(13-29-19)15-5-6-15/h3,8-9,13,15-16,28,34H,1,5-6,10-12H2,2H3,(H2,27,36)/t16-,25-/m1/s1
InChIKeyDJVJUSFPABAWCN-PUAOIOHZSA-N
XLogP1.36
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.06
LogP ≤ 51.36
H-Bond Donors ≤ 53
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

CID 162380655
CID 162380655
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-(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
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]-5-(methylamino)-1-[(3S)-3-methyl-1-prop-2-ynoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380675
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-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-[1-(2-fluoroprop-2-enoyl)azetidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381240
3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 168927920
3-[2-(1-cyclopropyl-6,7-difluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
CID 164972946
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-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 168927814
N-tert-butyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 162381858

Frequently Asked Questions

What is the IUPAC name of CID 162380947?
The IUPAC name of CID 162380947 (CID 162380947) is not available.
What is the SMILES notation for CID 162380947?
The canonical SMILES for CID 162380947 is C=CC(=O)N1C[C@@]([Si])(n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO.
What is the InChIKey of CID 162380947?
The InChIKey is DJVJUSFPABAWCN-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H25ClN7O3Si/c1-3-21(35)31-12-25(37,10-16(31)11-34)33-24(28-2)22(23(27)36)18(30-33)7-4-14-8-19-20(9-17(14)26)32(13-29-19)15-5-6-15/h3,8-9,13,15-16,28,34H,1,5-6,10-12H2,2H3,(H2,27,36)/t16-,25-/m1/s1.
What are the key properties of CID 162380947?
CID 162380947 has a molecular weight of 535.06 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162380947 is sourced from PubChem (CID 162380947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).