1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C30H33F2N7O2 — CID 155535266

IUPAC1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3C(F)(F)CN12
InChIInChI=1S/C30H33F2N7O2/c1-19-26(20-16-33-37(2)17-20)36-39(21-9-5-4-6-10-21)28(19)35-29(40)34-25-15-22(13-14-41-3)38-18-30(31,32)24-12-8-7-11-23(24)27(25)38/h4-12,16-17,22,25,27H,13-15,18H2,1-3H3,(H2,34,35,40)/t22-,25-,27+/m1/s1
InChIKeyFLJHDRVBWZAKCH-JBBQQGGESA-N
MW561.64 g/mol
LogP5.03
Rot. Bonds7

About 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 155535266) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID155535266
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3C(F)(F)CN12
InChIInChI=1S/C30H33F2N7O2/c1-19-26(20-16-33-37(2)17-20)36-39(21-9-5-4-6-10-21)28(19)35-29(40)34-25-15-22(13-14-41-3)38-18-30(31,32)24-12-8-7-11-23(24)27(25)38/h4-12,16-17,22,25,27H,13-15,18H2,1-3H3,(H2,34,35,40)/t22-,25-,27+/m1/s1
InChIKeyFLJHDRVBWZAKCH-JBBQQGGESA-N
XLogP5.03
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 155535266) is 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3C(F)(F)CN12.
What is the InChIKey of 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is FLJHDRVBWZAKCH-JBBQQGGESA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-19-26(20-16-33-37(2)17-20)36-39(21-9-5-4-6-10-21)28(19)35-29(40)34-25-15-22(13-14-41-3)38-18-30(31,32)24-12-8-7-11-23(24)27(25)38/h4-12,16-17,22,25,27H,13-15,18H2,1-3H3,(H2,34,35,40)/t22-,25-,27+/m1/s1.
What are the key properties of 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 561.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155535266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).