2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C24H22Cl2FN5O2 — CID 67503691

IUPAC2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)NCc4ccc(F)cc4)c2O1)NC(Nc1c(Cl)cncc1Cl)N3
InChIInChI=1S/C24H22Cl2FN5O2/c1-24(2)8-15-19-18(30-23(31-19)32-20-16(25)10-28-11-17(20)26)7-14(21(15)34-24)22(33)29-9-12-3-5-13(27)6-4-12/h3-7,10-11,23,30-31H,8-9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBNWDDTASVUJEOV-UHFFFAOYSA-N
MW502.38 g/mol
LogP5.40
Rot. Bonds5

About 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503691) has the molecular formula C24H22Cl2FN5O2 and a molecular weight of 502.38 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503691
Molecular FormulaC24H22Cl2FN5O2
Molecular Weight502.38 g/mol
Exact Mass501.11
IUPAC Name2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)NCc4ccc(F)cc4)c2O1)NC(Nc1c(Cl)cncc1Cl)N3
InChIInChI=1S/C24H22Cl2FN5O2/c1-24(2)8-15-19-18(30-23(31-19)32-20-16(25)10-28-11-17(20)26)7-14(21(15)34-24)22(33)29-9-12-3-5-13(27)6-4-12/h3-7,10-11,23,30-31H,8-9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBNWDDTASVUJEOV-UHFFFAOYSA-N
XLogP5.40
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503691) is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)NCc4ccc(F)cc4)c2O1)NC(Nc1c(Cl)cncc1Cl)N3.
What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is BNWDDTASVUJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O2/c1-24(2)8-15-19-18(30-23(31-19)32-20-16(25)10-28-11-17(20)26)7-14(21(15)34-24)22(33)29-9-12-3-5-13(27)6-4-12/h3-7,10-11,23,30-31H,8-9H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 502.38 g/mol, XLogP of 5.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).