2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

C24H29FN4O6S — CID 90273980

IUPAC2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCOC(N)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H29FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(32,33)28-13-16(11-22(28)24(26)34-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22,24H,11-13,26H2,1-3H3,(H,30,31)/t16-,22+,24?/m1/s1
InChIKeyKZPHNWPGPSMNJC-HNSKBNJZSA-N
MW520.58 g/mol
LogP2.53
Rot. Bonds9

About 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid

2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (PubChem CID 90273980) has the molecular formula C24H29FN4O6S and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
PubChem CID90273980
Molecular FormulaC24H29FN4O6S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
SMILESCOC(N)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H29FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(32,33)28-13-16(11-22(28)24(26)34-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22,24H,11-13,26H2,1-3H3,(H,30,31)/t16-,22+,24?/m1/s1
InChIKeyKZPHNWPGPSMNJC-HNSKBNJZSA-N
XLogP2.53
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid (CID 90273980) is 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is COC(N)[C@@H]1C[C@@H](n2nc(CC(=O)O)c3ccc(F)cc32)CN1S(=O)(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
The InChIKey is KZPHNWPGPSMNJC-HNSKBNJZSA-N. The full InChI is InChI=1S/C24H29FN4O6S/c1-14(2)35-17-5-7-18(8-6-17)36(32,33)28-13-16(11-22(28)24(26)34-3)29-21-10-15(25)4-9-19(21)20(27-29)12-23(30)31/h4-10,14,16,22,24H,11-13,26H2,1-3H3,(H,30,31)/t16-,22+,24?/m1/s1.
What are the key properties of 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid?
2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid has a molecular weight of 520.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,5S)-5-[amino(methoxy)methyl]-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid is sourced from PubChem (CID 90273980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).