N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H27Cl2FN4O4 — CID 118615283

IUPACN-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cc(C(N)=O)ccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H27Cl2FN4O4/c1-30(2,3)36(4)29(39)26-22-14-41-25-13-24(40-5)20(19-8-15(28(34)38)6-7-23(19)33)12-21(25)27(22)37(35-26)18-10-16(31)9-17(32)11-18/h6-13H,14H2,1-5H3,(H2,34,38)
InChIKeyIUYGSBHMFWWDMR-UHFFFAOYSA-N
MW597.47 g/mol
LogP6.52
Rot. Bonds5

About N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615283) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615283
Molecular FormulaC30H27Cl2FN4O4
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC NameN-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cc(C(N)=O)ccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H27Cl2FN4O4/c1-30(2,3)36(4)29(39)26-22-14-41-25-13-24(40-5)20(19-8-15(28(34)38)6-7-23(19)33)12-21(25)27(22)37(35-26)18-10-16(31)9-17(32)11-18/h6-13H,14H2,1-5H3,(H2,34,38)
InChIKeyIUYGSBHMFWWDMR-UHFFFAOYSA-N
XLogP6.52
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615283) is N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cc(C(N)=O)ccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is IUYGSBHMFWWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-30(2,3)36(4)29(39)26-22-14-41-25-13-24(40-5)20(19-8-15(28(34)38)6-7-23(19)33)12-21(25)27(22)37(35-26)18-10-16(31)9-17(32)11-18/h6-13H,14H2,1-5H3,(H2,34,38).
What are the key properties of N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 597.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(5-carbamoyl-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).