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

C29H27F2N5O4 — CID 118615306

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

N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615306) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615306
• Molecular Formula: C29H27F2N5O4
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H27F2N5O4/c1-29(2,3)35(4)28(38)25-22-14-40-24-11-23(39-5)20(15-6-16(27(32)37)13-33-12-15)10-21(24)26(22)36(34-25)19-8-17(30)7-18(31)9-19/h6-13H,14H2,1-5H3,(H2,32,37)
• InChIKey: CAIFEMFIVMRIIG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615306) is N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is CAIFEMFIVMRIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-29(2,3)35(4)28(38)25-22-14-40-24-11-23(39-5)20(15-6-16(27(32)37)13-33-12-15)10-21(24)26(22)36(34-25)19-8-17(30)7-18(31)9-19/h6-13H,14H2,1-5H3,(H2,32,37).

What are the key properties of N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).