ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate

C27H31F2N5O4 — CID 71015460

IUPACethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H31F2N5O4/c1-4-38-26(35)24-17(2)25(34(32-24)19-8-6-5-7-9-19)31-27(36)30-23-16-33(12-13-37-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,30,31,36)/t20-,23+/m0/s1
InChIKeyPUEHEDHECTVWQP-NZQKXSOJSA-N
MW527.57 g/mol
LogP3.87
Rot. Bonds9

About ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate

ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate (PubChem CID 71015460) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate
PubChem CID71015460
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Nameethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H31F2N5O4/c1-4-38-26(35)24-17(2)25(34(32-24)19-8-6-5-7-9-19)31-27(36)30-23-16-33(12-13-37-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,30,31,36)/t20-,23+/m0/s1
InChIKeyPUEHEDHECTVWQP-NZQKXSOJSA-N
XLogP3.87
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate (CID 71015460) is ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is PUEHEDHECTVWQP-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-4-38-26(35)24-17(2)25(34(32-24)19-8-6-5-7-9-19)31-27(36)30-23-16-33(12-13-37-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,30,31,36)/t20-,23+/m0/s1.
What are the key properties of ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate?
ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 71015460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).