1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea

C29H33F2N5O3 — CID 135226239

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H33F2N5O3/c1-18-26(19-10-13-32-14-11-19)35-36(21-6-4-3-5-7-21)28(18)34-29(37)33-25-17-22(12-15-38-2)39-27(25)20-8-9-23(30)24(31)16-20/h3-10,16,22,25,27,32H,11-15,17H2,1-2H3,(H2,33,34,37)/t22-,25-,27+/m1/s1
InChIKeyGCEHEZJTGSJTIK-JBBQQGGESA-N
MW537.61 g/mol
LogP4.89
Rot. Bonds8

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea (PubChem CID 135226239) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea
PubChem CID135226239
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H33F2N5O3/c1-18-26(19-10-13-32-14-11-19)35-36(21-6-4-3-5-7-21)28(18)34-29(37)33-25-17-22(12-15-38-2)39-27(25)20-8-9-23(30)24(31)16-20/h3-10,16,22,25,27,32H,11-15,17H2,1-2H3,(H2,33,34,37)/t22-,25-,27+/m1/s1
InChIKeyGCEHEZJTGSJTIK-JBBQQGGESA-N
XLogP4.89
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea (CID 135226239) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(C3=CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea?
The InChIKey is GCEHEZJTGSJTIK-JBBQQGGESA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-18-26(19-10-13-32-14-11-19)35-36(21-6-4-3-5-7-21)28(18)34-29(37)33-25-17-22(12-15-38-2)39-27(25)20-8-9-23(30)24(31)16-20/h3-10,16,22,25,27,32H,11-15,17H2,1-2H3,(H2,33,34,37)/t22-,25-,27+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea has a molecular weight of 537.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 135226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).