[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate

C37H43F2N5O4 — CID 123648080

IUPAC[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESO=C(NC(CN1CCCC1)C(OC(=O)C1CCN(c2ccc(F)cc2)C1)c1ccc(OC2CC2)nc1)C1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C37H43F2N5O4/c38-28-4-8-30(9-5-28)43-19-15-26(22-43)36(45)41-33(24-42-17-1-2-18-42)35(25-3-14-34(40-21-25)47-32-12-13-32)48-37(46)27-16-20-44(23-27)31-10-6-29(39)7-11-31/h3-11,14,21,26-27,32-33,35H,1-2,12-13,15-20,22-24H2,(H,41,45)
InChIKeyCSYXETMGUNHYRR-UHFFFAOYSA-N
MW659.78 g/mol
LogP5.12
Rot. Bonds12

About [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate

[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 123648080) has the molecular formula C37H43F2N5O4 and a molecular weight of 659.78 g/mol. Its IUPAC name is [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID123648080
Molecular FormulaC37H43F2N5O4
Molecular Weight659.78 g/mol
Exact Mass659.33
IUPAC Name[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESO=C(NC(CN1CCCC1)C(OC(=O)C1CCN(c2ccc(F)cc2)C1)c1ccc(OC2CC2)nc1)C1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C37H43F2N5O4/c38-28-4-8-30(9-5-28)43-19-15-26(22-43)36(45)41-33(24-42-17-1-2-18-42)35(25-3-14-34(40-21-25)47-32-12-13-32)48-37(46)27-16-20-44(23-27)31-10-6-29(39)7-11-31/h3-11,14,21,26-27,32-33,35H,1-2,12-13,15-20,22-24H2,(H,41,45)
InChIKeyCSYXETMGUNHYRR-UHFFFAOYSA-N
XLogP5.12
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123868072
N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 123385678
N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 122555753
1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123435780
1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123192305
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 118058514
1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 122555669
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide
CID 122555728
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 123457044
(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 134288473
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 122555710
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077

Frequently Asked Questions

What is the IUPAC name of [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 123648080) is [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate is O=C(NC(CN1CCCC1)C(OC(=O)C1CCN(c2ccc(F)cc2)C1)c1ccc(OC2CC2)nc1)C1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is CSYXETMGUNHYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N5O4/c38-28-4-8-30(9-5-28)43-19-15-26(22-43)36(45)41-33(24-42-17-1-2-18-42)35(25-3-14-34(40-21-25)47-32-12-13-32)48-37(46)27-16-20-44(23-27)31-10-6-29(39)7-11-31/h3-11,14,21,26-27,32-33,35H,1-2,12-13,15-20,22-24H2,(H,41,45).
What are the key properties of [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate?
[1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 659.78 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-cyclopropyloxy-3-pyridinyl)-2-[[1-(4-fluorophenyl)pyrrolidine-3-carbonyl]amino]-3-pyrrolidin-1-ylpropyl] 1-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 123648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).