[2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C33H33ClFN7O — CID 137353079

About [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 137353079) has the molecular formula C33H33ClFN7O and a molecular weight of 598.13 g/mol. Its IUPAC name is [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 137353079
• Molecular Formula: C33H33ClFN7O
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.24
• IUPAC Name: [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(Cl)c3[nH]ccc13)CN(c1ncc(C(=O)N3CCCC3)cn1)CC2
• InChI: InChI=1S/C33H33ClFN7O/c1-3-20-8-7-9-21(4-2)30(20)42-31(28-23-10-12-36-29(23)25(34)16-26(28)35)24-19-41(15-11-27(24)39-42)33-37-17-22(18-38-33)32(43)40-13-5-6-14-40/h7-10,12,16-18,36H,3-6,11,13-15,19H2,1-2H3
• InChIKey: IXWGDJRZXZVGEG-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 137353079) is [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(Cl)c3[nH]ccc13)CN(c1ncc(C(=O)N3CCCC3)cn1)CC2.

What is the InChIKey of [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is IXWGDJRZXZVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O/c1-3-20-8-7-9-21(4-2)30(20)42-31(28-23-10-12-36-29(23)25(34)16-26(28)35)24-19-41(15-11-27(24)39-42)33-37-17-22(18-38-33)32(43)40-13-5-6-14-40/h7-10,12,16-18,36H,3-6,11,13-15,19H2,1-2H3.

What are the key properties of [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?

[2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 598.13 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(7-chloro-5-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 137353079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).