(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

C25H31FN4O4 — CID 118058230

IUPAC(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C25H31FN4O4/c26-19-13-18(14-21-24(19)34-12-11-33-21)23(31)20(16-29-8-3-4-9-29)28-25(32)17-6-10-30(15-17)22-5-1-2-7-27-22/h1-2,5,7,13-14,17,20,23,31H,3-4,6,8-12,15-16H2,(H,28,32)/t17-,20+,23+/m0/s1
InChIKeyXWOLMSDPIWTHFV-XTQVGHSUSA-N
MW470.55 g/mol
LogP2.13
Rot. Bonds7

About (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (PubChem CID 118058230) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
PubChem CID118058230
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C25H31FN4O4/c26-19-13-18(14-21-24(19)34-12-11-33-21)23(31)20(16-29-8-3-4-9-29)28-25(32)17-6-10-30(15-17)22-5-1-2-7-27-22/h1-2,5,7,13-14,17,20,23,31H,3-4,6,8-12,15-16H2,(H,28,32)/t17-,20+,23+/m0/s1
InChIKeyXWOLMSDPIWTHFV-XTQVGHSUSA-N
XLogP2.13
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (CID 118058230) is (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is XWOLMSDPIWTHFV-XTQVGHSUSA-N. The full InChI is InChI=1S/C25H31FN4O4/c26-19-13-18(14-21-24(19)34-12-11-33-21)23(31)20(16-29-8-3-4-9-29)28-25(32)17-6-10-30(15-17)22-5-1-2-7-27-22/h1-2,5,7,13-14,17,20,23,31H,3-4,6,8-12,15-16H2,(H,28,32)/t17-,20+,23+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118058230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).