[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

C52H48F2N4O4 — CID 156814994

IUPAC[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CCC(c2cc(C3CC3c3ccccc3-c3ccc([C@H]4CCN(C(=O)c5ccc(F)cn5)C4)c(CO)c3)c(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C52H48F2N4O4/c53-37-12-15-49(55-25-37)51(61)57-19-17-33(27-57)39-14-11-32(21-35(39)29-59)41-6-2-4-8-43(41)46-24-48(46)47-23-44(34-18-20-58(28-34)52(62)50-16-13-38(54)26-56-50)36(30-60)22-45(47)42-7-3-1-5-40(42)31-9-10-31/h1-8,11-16,21-23,25-26,31,33-34,46,48,59-60H,9-10,17-20,24,27-30H2/t33-,34?,46?,48?/m0/s1
InChIKeyNHQGWPJCRKOAHE-DMPOXHIISA-N
MW830.98 g/mol
LogP9.48
Rot. Bonds11

About [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814994) has the molecular formula C52H48F2N4O4 and a molecular weight of 830.98 g/mol. Its IUPAC name is [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814994
Molecular FormulaC52H48F2N4O4
Molecular Weight830.98 g/mol
Exact Mass830.36
IUPAC Name[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CCC(c2cc(C3CC3c3ccccc3-c3ccc([C@H]4CCN(C(=O)c5ccc(F)cn5)C4)c(CO)c3)c(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C52H48F2N4O4/c53-37-12-15-49(55-25-37)51(61)57-19-17-33(27-57)39-14-11-32(21-35(39)29-59)41-6-2-4-8-43(41)46-24-48(46)47-23-44(34-18-20-58(28-34)52(62)50-16-13-38(54)26-56-50)36(30-60)22-45(47)42-7-3-1-5-40(42)31-9-10-31/h1-8,11-16,21-23,25-26,31,33-34,46,48,59-60H,9-10,17-20,24,27-30H2/t33-,34?,46?,48?/m0/s1
InChIKeyNHQGWPJCRKOAHE-DMPOXHIISA-N
XLogP9.48
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814994) is [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is O=C(c1ccc(F)cn1)N1CCC(c2cc(C3CC3c3ccccc3-c3ccc([C@H]4CCN(C(=O)c5ccc(F)cn5)C4)c(CO)c3)c(-c3ccccc3C3CC3)cc2CO)C1.
What is the InChIKey of [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is NHQGWPJCRKOAHE-DMPOXHIISA-N. The full InChI is InChI=1S/C52H48F2N4O4/c53-37-12-15-49(55-25-37)51(61)57-19-17-33(27-57)39-14-11-32(21-35(39)29-59)41-6-2-4-8-43(41)46-24-48(46)47-23-44(34-18-20-58(28-34)52(62)50-16-13-38(54)26-56-50)36(30-60)22-45(47)42-7-3-1-5-40(42)31-9-10-31/h1-8,11-16,21-23,25-26,31,33-34,46,48,59-60H,9-10,17-20,24,27-30H2/t33-,34?,46?,48?/m0/s1.
What are the key properties of [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 830.98 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-[2-[2-[2-(2-cyclopropylphenyl)-5-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-4-(hydroxymethyl)phenyl]cyclopropyl]phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).