(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H32ClN3O3 — CID 157461994

IUPAC(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C24H32ClN3O3/c1-16(13-17(2)29)18-5-7-19(8-6-18)31-20-10-12-28(14-20)21-9-11-26-23(22(21)25)27-15-24(3,4)30/h5-9,11,16,20,30H,10,12-15H2,1-4H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyBUAMQYMOBNKMOS-OXQOHEQNSA-N
MW445.99 g/mol
LogP4.66
Rot. Bonds9

About (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 157461994) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID157461994
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C24H32ClN3O3/c1-16(13-17(2)29)18-5-7-19(8-6-18)31-20-10-12-28(14-20)21-9-11-26-23(22(21)25)27-15-24(3,4)30/h5-9,11,16,20,30H,10,12-15H2,1-4H3,(H,26,27)/t16-,20-/m1/s1
InChIKeyBUAMQYMOBNKMOS-OXQOHEQNSA-N
XLogP4.66
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 157461994) is (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is BUAMQYMOBNKMOS-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-16(13-17(2)29)18-5-7-19(8-6-18)31-20-10-12-28(14-20)21-9-11-26-23(22(21)25)27-15-24(3,4)30/h5-9,11,16,20,30H,10,12-15H2,1-4H3,(H,26,27)/t16-,20-/m1/s1.
What are the key properties of (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 445.99 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 157461994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).