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

C26H25FN4O3S — CID 118615598

IUPACN-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C26H25FN4O3S/c1-26(2,3)30(4)25(32)22-19-13-34-21-12-20(33-5)17(16-7-6-9-28-24(16)27)11-18(21)23(19)31(29-22)15-8-10-35-14-15/h6-12,14H,13H2,1-5H3
InChIKeyDEDZOEHIEVCJLD-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.57
Rot. Bonds4

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

N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615598) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615598
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC NameN-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C26H25FN4O3S/c1-26(2,3)30(4)25(32)22-19-13-34-21-12-20(33-5)17(16-7-6-9-28-24(16)27)11-18(21)23(19)31(29-22)15-8-10-35-14-15/h6-12,14H,13H2,1-5H3
InChIKeyDEDZOEHIEVCJLD-UHFFFAOYSA-N
XLogP5.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(2-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615598) is N-tert-butyl-8-(2-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-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-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is DEDZOEHIEVCJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-26(2,3)30(4)25(32)22-19-13-34-21-12-20(33-5)17(16-7-6-9-28-24(16)27)11-18(21)23(19)31(29-22)15-8-10-35-14-15/h6-12,14H,13H2,1-5H3.
What are the key properties of N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).