(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide

C31H35FN4O4 — CID 118058357

IUPAC(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C31H35FN4O4/c32-24-9-6-21(7-10-24)25-4-3-5-29(33-25)36-15-12-23(19-36)31(38)34-26(20-35-13-1-2-14-35)30(37)22-8-11-27-28(18-22)40-17-16-39-27/h3-11,18,23,26,30,37H,1-2,12-17,19-20H2,(H,34,38)/t23-,26-,30-/m1/s1
InChIKeyBPENUBLGMQAQKT-XUQXIDOOSA-N
MW546.64 g/mol
LogP3.80
Rot. Bonds8

About (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 118058357) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID118058357
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Name(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C31H35FN4O4/c32-24-9-6-21(7-10-24)25-4-3-5-29(33-25)36-15-12-23(19-36)31(38)34-26(20-35-13-1-2-14-35)30(37)22-8-11-27-28(18-22)40-17-16-39-27/h3-11,18,23,26,30,37H,1-2,12-17,19-20H2,(H,34,38)/t23-,26-,30-/m1/s1
InChIKeyBPENUBLGMQAQKT-XUQXIDOOSA-N
XLogP3.80
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 118058357) is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)[C@@H]1CCN(c2cccc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is BPENUBLGMQAQKT-XUQXIDOOSA-N. The full InChI is InChI=1S/C31H35FN4O4/c32-24-9-6-21(7-10-24)25-4-3-5-29(33-25)36-15-12-23(19-36)31(38)34-26(20-35-13-1-2-14-35)30(37)22-8-11-27-28(18-22)40-17-16-39-27/h3-11,18,23,26,30,37H,1-2,12-17,19-20H2,(H,34,38)/t23-,26-,30-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?
(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).