(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide

C32H36ClFN4O4 — CID 118058416

IUPAC(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2cccc(Oc3ccc(F)cc3)n2)C1
InChIInChI=1S/C32H36ClFN4O4/c33-26-18-21(6-13-28(26)41-24-11-12-24)31(39)27(20-37-15-1-2-16-37)35-32(40)22-14-17-38(19-22)29-4-3-5-30(36-29)42-25-9-7-23(34)8-10-25/h3-10,13,18,22,24,27,31,39H,1-2,11-12,14-17,19-20H2,(H,35,40)/t22-,27-,31-/m1/s1
InChIKeyWRNDLTIMTJYIIY-ZSADTWRWSA-N
MW595.12 g/mol
LogP5.35
Rot. Bonds11

About (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 118058416) has the molecular formula C32H36ClFN4O4 and a molecular weight of 595.12 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID118058416
Molecular FormulaC32H36ClFN4O4
Molecular Weight595.12 g/mol
Exact Mass594.24
IUPAC Name(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2cccc(Oc3ccc(F)cc3)n2)C1
InChIInChI=1S/C32H36ClFN4O4/c33-26-18-21(6-13-28(26)41-24-11-12-24)31(39)27(20-37-15-1-2-16-37)35-32(40)22-14-17-38(19-22)29-4-3-5-30(36-29)42-25-9-7-23(34)8-10-25/h3-10,13,18,22,24,27,31,39H,1-2,11-12,14-17,19-20H2,(H,35,40)/t22-,27-,31-/m1/s1
InChIKeyWRNDLTIMTJYIIY-ZSADTWRWSA-N
XLogP5.35
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 118058416) is (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2cccc(Oc3ccc(F)cc3)n2)C1.
What is the InChIKey of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is WRNDLTIMTJYIIY-ZSADTWRWSA-N. The full InChI is InChI=1S/C32H36ClFN4O4/c33-26-18-21(6-13-28(26)41-24-11-12-24)31(39)27(20-37-15-1-2-16-37)35-32(40)22-14-17-38(19-22)29-4-3-5-30(36-29)42-25-9-7-23(34)8-10-25/h3-10,13,18,22,24,27,31,39H,1-2,11-12,14-17,19-20H2,(H,35,40)/t22-,27-,31-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 595.12 g/mol, XLogP of 5.35, 11 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-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).