(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide

C29H29FN4O4 — CID 58201640

IUPAC(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN4O4/c1-18(33-29(35)24-3-2-12-31-24)28(19-4-11-26-27(16-19)37-14-13-36-26)38-23-9-10-25-20(15-23)17-32-34(25)22-7-5-21(30)6-8-22/h4-11,15-18,24,28,31H,2-3,12-14H2,1H3,(H,33,35)/t18-,24-,28-/m0/s1
InChIKeyOLDNOFPMRQWVQG-NKLHJNDUSA-N
MW516.57 g/mol
LogP4.31
Rot. Bonds7

About (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58201640) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID58201640
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN4O4/c1-18(33-29(35)24-3-2-12-31-24)28(19-4-11-26-27(16-19)37-14-13-36-26)38-23-9-10-25-20(15-23)17-32-34(25)22-7-5-21(30)6-8-22/h4-11,15-18,24,28,31H,2-3,12-14H2,1H3,(H,33,35)/t18-,24-,28-/m0/s1
InChIKeyOLDNOFPMRQWVQG-NKLHJNDUSA-N
XLogP4.31
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide (CID 58201640) is (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OLDNOFPMRQWVQG-NKLHJNDUSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-18(33-29(35)24-3-2-12-31-24)28(19-4-11-26-27(16-19)37-14-13-36-26)38-23-9-10-25-20(15-23)17-32-34(25)22-7-5-21(30)6-8-22/h4-11,15-18,24,28,31H,2-3,12-14H2,1H3,(H,33,35)/t18-,24-,28-/m0/s1.
What are the key properties of (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58201640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).