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

C27H26FN3O3S — CID 118615667

IUPACN-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C27H26FN3O3S/c1-27(2,3)30(4)26(32)24-20-14-34-23-13-22(33-5)18(17-8-6-7-9-21(17)28)12-19(23)25(20)31(29-24)16-10-11-35-15-16/h6-13,15H,14H2,1-5H3
InChIKeyCGPGMPGBCDZBFK-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.18
Rot. Bonds4

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

N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615667) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615667
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C27H26FN3O3S/c1-27(2,3)30(4)26(32)24-20-14-34-23-13-22(33-5)18(17-8-6-7-9-21(17)28)12-19(23)25(20)31(29-24)16-10-11-35-15-16/h6-13,15H,14H2,1-5H3
InChIKeyCGPGMPGBCDZBFK-UHFFFAOYSA-N
XLogP6.18
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615667) is N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1ccccc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CGPGMPGBCDZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-27(2,3)30(4)26(32)24-20-14-34-23-13-22(33-5)18(17-8-6-7-9-21(17)28)12-19(23)25(20)31(29-24)16-10-11-35-15-16/h6-13,15H,14H2,1-5H3.
What are the key properties of N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(2-fluorophenyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).