4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

C26H28ClFN4O2 — CID 91668270

IUPAC4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)N3)cc2)cnc1F
InChIInChI=1S/C26H28ClFN4O2/c1-16-11-18(13-30-25(16)28)15-32(2)26(34)19-5-3-17(4-6-19)12-21-8-9-22(31-21)24(33)20-7-10-23(27)29-14-20/h3-7,10-11,13-14,21-22,24,31,33H,8-9,12,15H2,1-2H3/t21-,22+,24+/m0/s1
InChIKeyYGOSVVDUROUTMR-WMTXJRDZSA-N
MW482.99 g/mol
LogP4.25
Rot. Bonds7

About 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 91668270) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID91668270
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)N3)cc2)cnc1F
InChIInChI=1S/C26H28ClFN4O2/c1-16-11-18(13-30-25(16)28)15-32(2)26(34)19-5-3-17(4-6-19)12-21-8-9-22(31-21)24(33)20-7-10-23(27)29-14-20/h3-7,10-11,13-14,21-22,24,31,33H,8-9,12,15H2,1-2H3/t21-,22+,24+/m0/s1
InChIKeyYGOSVVDUROUTMR-WMTXJRDZSA-N
XLogP4.25
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (CID 91668270) is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)N3)cc2)cnc1F.
What is the InChIKey of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is YGOSVVDUROUTMR-WMTXJRDZSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-16-11-18(13-30-25(16)28)15-32(2)26(34)19-5-3-17(4-6-19)12-21-8-9-22(31-21)24(33)20-7-10-23(27)29-14-20/h3-7,10-11,13-14,21-22,24,31,33H,8-9,12,15H2,1-2H3/t21-,22+,24+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 482.99 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 91668270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).