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

C30H34F2N6O4 — CID 135226209

IUPAC1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H34F2N6O4/c1-19-27(21-11-13-36(14-12-21)20(2)39)35-38(23-7-5-4-6-8-23)29(19)34-30(40)33-26-18-37(15-16-41-3)42-28(26)22-9-10-24(31)25(32)17-22/h4-11,17,26,28H,12-16,18H2,1-3H3,(H2,33,34,40)/t26-,28+/m1/s1
InChIKeyLQUHWPKCWRBFMB-IAPPQJPRSA-N
MW580.64 g/mol
LogP4.22
Rot. Bonds8

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

1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226209) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
PubChem CID135226209
Molecular FormulaC30H34F2N6O4
Molecular Weight580.64 g/mol
Exact Mass580.26
IUPAC Name1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H34F2N6O4/c1-19-27(21-11-13-36(14-12-21)20(2)39)35-38(23-7-5-4-6-8-23)29(19)34-30(40)33-26-18-37(15-16-41-3)42-28(26)22-9-10-24(31)25(32)17-22/h4-11,17,26,28H,12-16,18H2,1-3H3,(H2,33,34,40)/t26-,28+/m1/s1
InChIKeyLQUHWPKCWRBFMB-IAPPQJPRSA-N
XLogP4.22
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The IUPAC name of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226209) is 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.
What is the SMILES notation for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The canonical SMILES for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The InChIKey is LQUHWPKCWRBFMB-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-19-27(21-11-13-36(14-12-21)20(2)39)35-38(23-7-5-4-6-8-23)29(19)34-30(40)33-26-18-37(15-16-41-3)42-28(26)22-9-10-24(31)25(32)17-22/h4-11,17,26,28H,12-16,18H2,1-3H3,(H2,33,34,40)/t26-,28+/m1/s1.
What are the key properties of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 580.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).