1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C31H35F2N5O5 — CID 135226241

IUPAC1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@H]1C[C@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)CO)CC3)nn2-c2ccccc2)[C@@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H35F2N5O5/c1-19-28(20-10-13-37(14-11-20)27(40)18-39)36-38(22-6-4-3-5-7-22)30(19)35-31(41)34-26-17-23(12-15-42-2)43-29(26)21-8-9-24(32)25(33)16-21/h3-10,16,23,26,29,39H,11-15,17-18H2,1-2H3,(H2,34,35,41)/t23-,26-,29+/m0/s1
InChIKeyAWCRYTFFTONRRU-RSRUXJMGSA-N
MW595.65 g/mol
LogP4.12
Rot. Bonds9

About 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226241) has the molecular formula C31H35F2N5O5 and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226241
Molecular FormulaC31H35F2N5O5
Molecular Weight595.65 g/mol
Exact Mass595.26
IUPAC Name1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@H]1C[C@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)CO)CC3)nn2-c2ccccc2)[C@@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H35F2N5O5/c1-19-28(20-10-13-37(14-11-20)27(40)18-39)36-38(22-6-4-3-5-7-22)30(19)35-31(41)34-26-17-23(12-15-42-2)43-29(26)21-8-9-24(32)25(33)16-21/h3-10,16,23,26,29,39H,11-15,17-18H2,1-2H3,(H2,34,35,41)/t23-,26-,29+/m0/s1
InChIKeyAWCRYTFFTONRRU-RSRUXJMGSA-N
XLogP4.12
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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CID 71041506

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226241) is 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCC[C@H]1C[C@H](NC(=O)Nc2c(C)c(C3=CCN(C(=O)CO)CC3)nn2-c2ccccc2)[C@@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is AWCRYTFFTONRRU-RSRUXJMGSA-N. The full InChI is InChI=1S/C31H35F2N5O5/c1-19-28(20-10-13-37(14-11-20)27(40)18-39)36-38(22-6-4-3-5-7-22)30(19)35-31(41)34-26-17-23(12-15-42-2)43-29(26)21-8-9-24(32)25(33)16-21/h3-10,16,23,26,29,39H,11-15,17-18H2,1-2H3,(H2,34,35,41)/t23-,26-,29+/m0/s1.
What are the key properties of 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 595.65 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).