1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H38F2N8O2 — CID 130355330

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCNCC(COC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C31H38F2N8O2/c1-19-28(21-16-35-39(3)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(15-34-2)18-43-5)40(4)29(26)20-11-12-24(32)25(33)13-20/h6-13,16-17,22,26-27,29,34H,14-15,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1
InChIKeyRZIOPGIFWHWJGP-YKARMQMJSA-N
MW592.70 g/mol
LogP4.28
Rot. Bonds10

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355330) has the molecular formula C31H38F2N8O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355330
Molecular FormulaC31H38F2N8O2
Molecular Weight592.70 g/mol
Exact Mass592.31
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCNCC(COC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C31H38F2N8O2/c1-19-28(21-16-35-39(3)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(15-34-2)18-43-5)40(4)29(26)20-11-12-24(32)25(33)13-20/h6-13,16-17,22,26-27,29,34H,14-15,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1
InChIKeyRZIOPGIFWHWJGP-YKARMQMJSA-N
XLogP4.28
TPSA101.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355330) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CNCC(COC)[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is RZIOPGIFWHWJGP-YKARMQMJSA-N. The full InChI is InChI=1S/C31H38F2N8O2/c1-19-28(21-16-35-39(3)17-21)38-41(23-9-7-6-8-10-23)30(19)37-31(42)36-26-14-27(22(15-34-2)18-43-5)40(4)29(26)20-11-12-24(32)25(33)13-20/h6-13,16-17,22,26-27,29,34H,14-15,18H2,1-5H3,(H2,36,37,42)/t22?,26-,27+,29+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 592.70 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-methoxy-3-(methylamino)propan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).