1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

C29H34ClF2N5O3 — CID 87979445

About 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 87979445) has the molecular formula C29H34ClF2N5O3 and a molecular weight of 574.07 g/mol. Its IUPAC name is 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
• PubChem CID: 87979445
• Molecular Formula: C29H34ClF2N5O3
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.23
• IUPAC Name: 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
• SMILES: COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2c(C)nn(C)c2Cl)CC3)cc1OC
• InChI: InChI=1S/C29H34ClF2N5O3/c1-17-21(27(30)36(2)35-17)16-37-12-11-29(18-5-8-24(39-3)25(13-18)40-4)10-9-20(15-26(29)37)34-28(38)33-19-6-7-22(31)23(32)14-19/h5-8,13-14,20,26H,9-12,15-16H2,1-4H3,(H2,33,34,38)
• InChIKey: IIUPVCQWRRTNJZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The IUPAC name of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (CID 87979445) is 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.

What is the SMILES notation for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The canonical SMILES for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2c(C)nn(C)c2Cl)CC3)cc1OC.

What is the InChIKey of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

The InChIKey is IIUPVCQWRRTNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N5O3/c1-17-21(27(30)36(2)35-17)16-37-12-11-29(18-5-8-24(39-3)25(13-18)40-4)10-9-20(15-26(29)37)34-28(38)33-19-6-7-22(31)23(32)14-19/h5-8,13-14,20,26H,9-12,15-16H2,1-4H3,(H2,33,34,38).

What are the key properties of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?

1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 574.07 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 87979445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).