4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide

C37H43F2N7O4 — CID 134567792

IUPAC4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1
InChIInChI=1S/C37H43F2N7O4/c1-4-44-18-16-28(17-19-44)40-36(47)26-12-10-25(11-13-26)33-24(2)35(46(43-33)29-8-6-5-7-9-29)42-37(48)41-32-23-45(20-21-49-3)50-34(32)27-14-15-30(38)31(39)22-27/h5-15,22,28,32,34H,4,16-21,23H2,1-3H3,(H,40,47)(H2,41,42,48)/t32-,34+/m1/s1
InChIKeyPJZXTFHAIFTEBM-CWTKIQHKSA-N
MW687.79 g/mol
LogP5.47
Rot. Bonds11

About 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide

4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide (PubChem CID 134567792) has the molecular formula C37H43F2N7O4 and a molecular weight of 687.79 g/mol. Its IUPAC name is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
PubChem CID134567792
Molecular FormulaC37H43F2N7O4
Molecular Weight687.79 g/mol
Exact Mass687.33
IUPAC Name4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1
InChIInChI=1S/C37H43F2N7O4/c1-4-44-18-16-28(17-19-44)40-36(47)26-12-10-25(11-13-26)33-24(2)35(46(43-33)29-8-6-5-7-9-29)42-37(48)41-32-23-45(20-21-49-3)50-34(32)27-14-15-30(38)31(39)22-27/h5-15,22,28,32,34H,4,16-21,23H2,1-3H3,(H,40,47)(H2,41,42,48)/t32-,34+/m1/s1
InChIKeyPJZXTFHAIFTEBM-CWTKIQHKSA-N
XLogP5.47
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide (CID 134567792) is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide is CCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1.
What is the InChIKey of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The InChIKey is PJZXTFHAIFTEBM-CWTKIQHKSA-N. The full InChI is InChI=1S/C37H43F2N7O4/c1-4-44-18-16-28(17-19-44)40-36(47)26-12-10-25(11-13-26)33-24(2)35(46(43-33)29-8-6-5-7-9-29)42-37(48)41-32-23-45(20-21-49-3)50-34(32)27-14-15-30(38)31(39)22-27/h5-15,22,28,32,34H,4,16-21,23H2,1-3H3,(H,40,47)(H2,41,42,48)/t32-,34+/m1/s1.
What are the key properties of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide has a molecular weight of 687.79 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134567792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).