3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid

C27H33F2N5O5S — CID 134197614

IUPAC3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCS(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N5O5S/c1-18-25(34(20-7-4-3-5-8-20)32-26(18)39-12-6-14-40(36)37)31-27(35)30-24-17-33(11-13-38-2)16-21(24)19-9-10-22(28)23(29)15-19/h3-5,7-10,15,21,24H,6,11-14,16-17H2,1-2H3,(H,36,37)(H2,30,31,35)/t21-,24+/m0/s1
InChIKeyZYMBIQFSIJFHLR-XUZZJYLKSA-N
MW577.65 g/mol
LogP3.69
Rot. Bonds12

About 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid

3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid (PubChem CID 134197614) has the molecular formula C27H33F2N5O5S and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid.

Molecular Properties

Compound Name3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid
PubChem CID134197614
Molecular FormulaC27H33F2N5O5S
Molecular Weight577.65 g/mol
Exact Mass577.22
IUPAC Name3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCS(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H33F2N5O5S/c1-18-25(34(20-7-4-3-5-8-20)32-26(18)39-12-6-14-40(36)37)31-27(35)30-24-17-33(11-13-38-2)16-21(24)19-9-10-22(28)23(29)15-19/h3-5,7-10,15,21,24H,6,11-14,16-17H2,1-2H3,(H,36,37)(H2,30,31,35)/t21-,24+/m0/s1
InChIKeyZYMBIQFSIJFHLR-XUZZJYLKSA-N
XLogP3.69
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid?
The IUPAC name of 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid (CID 134197614) is 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid.
What is the SMILES notation for 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid?
The canonical SMILES for 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCS(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid?
The InChIKey is ZYMBIQFSIJFHLR-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H33F2N5O5S/c1-18-25(34(20-7-4-3-5-8-20)32-26(18)39-12-6-14-40(36)37)31-27(35)30-24-17-33(11-13-38-2)16-21(24)19-9-10-22(28)23(29)15-19/h3-5,7-10,15,21,24H,6,11-14,16-17H2,1-2H3,(H,36,37)(H2,30,31,35)/t21-,24+/m0/s1.
What are the key properties of 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid?
3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid has a molecular weight of 577.65 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid is sourced from PubChem (CID 134197614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).