N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H28Cl2FN3O4 — CID 118615273

IUPACN-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cc(F)cc(CO)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H28Cl2FN3O4/c1-30(2,3)35(4)29(38)27-24-15-40-26-13-25(39-5)22(17-6-16(14-37)7-20(33)8-17)12-23(26)28(24)36(34-27)21-10-18(31)9-19(32)11-21/h6-13,37H,14-15H2,1-5H3
InChIKeyHDMJXAXKKPFKRM-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.92
Rot. Bonds5

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

N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615273) has the molecular formula C30H28Cl2FN3O4 and a molecular weight of 584.48 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615273
Molecular FormulaC30H28Cl2FN3O4
Molecular Weight584.48 g/mol
Exact Mass583.14
IUPAC NameN-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cc(F)cc(CO)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C30H28Cl2FN3O4/c1-30(2,3)35(4)29(38)27-24-15-40-26-13-25(39-5)22(17-6-16(14-37)7-20(33)8-17)12-23(26)28(24)36(34-27)21-10-18(31)9-19(32)11-21/h6-13,37H,14-15H2,1-5H3
InChIKeyHDMJXAXKKPFKRM-UHFFFAOYSA-N
XLogP6.92
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615273) is N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cc(F)cc(CO)c1)-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-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is HDMJXAXKKPFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O4/c1-30(2,3)35(4)29(38)27-24-15-40-26-13-25(39-5)22(17-6-16(14-37)7-20(33)8-17)12-23(26)28(24)36(34-27)21-10-18(31)9-19(32)11-21/h6-13,37H,14-15H2,1-5H3.
What are the key properties of N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 584.48 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).