(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide

C24H31N3O4 — CID 91668785

IUPAC(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C24H31N3O4/c1-16(26-24(29)17(2)28)19-5-7-21(8-6-19)31-22-10-12-27(14-22)20-9-11-25-23(13-20)30-15-18-3-4-18/h5-9,11,13,16-18,22,28H,3-4,10,12,14-15H2,1-2H3,(H,26,29)/t16-,17+,22?/m0/s1
InChIKeyDDHCMOWJKXRLIU-NCHORFDRSA-N
MW425.53 g/mol
LogP3.09
Rot. Bonds9

About (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide

(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide (PubChem CID 91668785) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
PubChem CID91668785
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C24H31N3O4/c1-16(26-24(29)17(2)28)19-5-7-21(8-6-19)31-22-10-12-27(14-22)20-9-11-25-23(13-20)30-15-18-3-4-18/h5-9,11,13,16-18,22,28H,3-4,10,12,14-15H2,1-2H3,(H,26,29)/t16-,17+,22?/m0/s1
InChIKeyDDHCMOWJKXRLIU-NCHORFDRSA-N
XLogP3.09
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide (CID 91668785) is (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide is C[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The InChIKey is DDHCMOWJKXRLIU-NCHORFDRSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(26-24(29)17(2)28)19-5-7-21(8-6-19)31-22-10-12-27(14-22)20-9-11-25-23(13-20)30-15-18-3-4-18/h5-9,11,13,16-18,22,28H,3-4,10,12,14-15H2,1-2H3,(H,26,29)/t16-,17+,22?/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide has a molecular weight of 425.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 91668785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).