N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C29H22F2N6O3 — CID 118615573

About N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615573) has the molecular formula C29H22F2N6O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615573
• Molecular Formula: C29H22F2N6O3
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C#N)c1)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C29H22F2N6O3/c1-29(2,15-33)36(3)28(38)26-23-14-40-25-10-24(39-4)21(17-5-16(11-32)12-34-13-17)9-22(25)27(23)37(35-26)20-7-18(30)6-19(31)8-20/h5-10,12-13H,14H2,1-4H3
• InChIKey: NQKPYKNZHNKNPF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 117.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615573) is N-(2-cyanopropan-2-yl)-8-(5-cyano-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-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cncc(C#N)c1)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is NQKPYKNZHNKNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O3/c1-29(2,15-33)36(3)28(38)26-23-14-40-25-10-24(39-4)21(17-5-16(11-32)12-34-13-17)9-22(25)27(23)37(35-26)20-7-18(30)6-19(31)8-20/h5-10,12-13H,14H2,1-4H3.

What are the key properties of N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanopropan-2-yl)-8-(5-cyano-3-pyridinyl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).