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

C30H36F2N8O2 — CID 130355331

IUPAC1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CN)[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/C30H36F2N8O2/c1-18-27(21-15-34-38(2)16-21)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(20(14-33)17-42-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,15-16,20,25-26,28H,13-14,17,33H2,1-4H3,(H2,35,36,41)/t20?,25-,26+,28+/m1/s1
InChIKeyDFXGGGJDVTXKMP-IWHCZXBJSA-N
MW578.67 g/mol
LogP4.02
Rot. Bonds9

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

1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355331) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355331
Molecular FormulaC30H36F2N8O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CN)[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/C30H36F2N8O2/c1-18-27(21-15-34-38(2)16-21)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(20(14-33)17-42-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,15-16,20,25-26,28H,13-14,17,33H2,1-4H3,(H2,35,36,41)/t20?,25-,26+,28+/m1/s1
InChIKeyDFXGGGJDVTXKMP-IWHCZXBJSA-N
XLogP4.02
TPSA115.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-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-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-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)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355331) is 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-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)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-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)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CN)[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)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is DFXGGGJDVTXKMP-IWHCZXBJSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-18-27(21-15-34-38(2)16-21)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(20(14-33)17-42-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,15-16,20,25-26,28H,13-14,17,33H2,1-4H3,(H2,35,36,41)/t20?,25-,26+,28+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 578.67 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-5-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).