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

C30H36F2N8O3 — CID 130355334

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CNO)[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/C30H36F2N8O3/c1-18-27(20-14-33-38(2)16-20)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(21(15-34-42)17-43-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,14,16,21,25-26,28,34,42H,13,15,17H2,1-4H3,(H2,35,36,41)/t21?,25-,26+,28+/m1/s1
InChIKeyIAGFVDOBNWUZRU-ZDNFVBLBSA-N
MW594.67 g/mol
LogP4.04
Rot. Bonds10

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355334) has the molecular formula C30H36F2N8O3 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355334
Molecular FormulaC30H36F2N8O3
Molecular Weight594.67 g/mol
Exact Mass594.29
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CNO)[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/C30H36F2N8O3/c1-18-27(20-14-33-38(2)16-20)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(21(15-34-42)17-43-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,14,16,21,25-26,28,34,42H,13,15,17H2,1-4H3,(H2,35,36,41)/t21?,25-,26+,28+/m1/s1
InChIKeyIAGFVDOBNWUZRU-ZDNFVBLBSA-N
XLogP4.04
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355334) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CNO)[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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is IAGFVDOBNWUZRU-ZDNFVBLBSA-N. The full InChI is InChI=1S/C30H36F2N8O3/c1-18-27(20-14-33-38(2)16-20)37-40(22-8-6-5-7-9-22)29(18)36-30(41)35-25-13-26(21(15-34-42)17-43-4)39(3)28(25)19-10-11-23(31)24(32)12-19/h5-12,14,16,21,25-26,28,34,42H,13,15,17H2,1-4H3,(H2,35,36,41)/t21?,25-,26+,28+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-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-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 594.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-[1-(hydroxyamino)-3-methoxypropan-2-yl]-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).