(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C31H33ClF2N4O4 — CID 118058438

IUPAC(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C31H33ClF2N4O4/c32-23-7-8-27(36-28(23)19-3-5-22(33)6-4-19)38-12-9-20(17-38)31(40)35-25(18-37-10-1-2-11-37)29(39)21-15-24(34)30-26(16-21)41-13-14-42-30/h3-8,15-16,20,25,29,39H,1-2,9-14,17-18H2,(H,35,40)/t20-,25-,29-/m1/s1
InChIKeySPNJJGPHHNWSIN-VPGDJBLGSA-N
MW599.08 g/mol
LogP4.59
Rot. Bonds8

About (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058438) has the molecular formula C31H33ClF2N4O4 and a molecular weight of 599.08 g/mol. Its IUPAC name is (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058438
Molecular FormulaC31H33ClF2N4O4
Molecular Weight599.08 g/mol
Exact Mass598.22
IUPAC Name(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C31H33ClF2N4O4/c32-23-7-8-27(36-28(23)19-3-5-22(33)6-4-19)38-12-9-20(17-38)31(40)35-25(18-37-10-1-2-11-37)29(39)21-15-24(34)30-26(16-21)41-13-14-42-30/h3-8,15-16,20,25,29,39H,1-2,9-14,17-18H2,(H,35,40)/t20-,25-,29-/m1/s1
InChIKeySPNJJGPHHNWSIN-VPGDJBLGSA-N
XLogP4.59
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058438) is (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is SPNJJGPHHNWSIN-VPGDJBLGSA-N. The full InChI is InChI=1S/C31H33ClF2N4O4/c32-23-7-8-27(36-28(23)19-3-5-22(33)6-4-19)38-12-9-20(17-38)31(40)35-25(18-37-10-1-2-11-37)29(39)21-15-24(34)30-26(16-21)41-13-14-42-30/h3-8,15-16,20,25,29,39H,1-2,9-14,17-18H2,(H,35,40)/t20-,25-,29-/m1/s1.
What are the key properties of (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 599.08 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-6-(4-fluorophenyl)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).