4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

C24H26ClFN4O3 — CID 122682398

IUPAC4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc(CO)c1C(C)C
InChIInChI=1S/C24H26ClFN4O3/c1-13(2)23-21(29-19-6-7-27-11-17(19)24(33)28-10-14(3)32)9-20(30-22(23)12-31)16-8-15(25)4-5-18(16)26/h4-9,11,13-14,31-32H,10,12H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyXWRWVOQTAFARFC-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.41
Rot. Bonds8

About 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 122682398) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
PubChem CID122682398
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc(CO)c1C(C)C
InChIInChI=1S/C24H26ClFN4O3/c1-13(2)23-21(29-19-6-7-27-11-17(19)24(33)28-10-14(3)32)9-20(30-22(23)12-31)16-8-15(25)4-5-18(16)26/h4-9,11,13-14,31-32H,10,12H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyXWRWVOQTAFARFC-UHFFFAOYSA-N
XLogP4.41
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (CID 122682398) is 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is CC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc(CO)c1C(C)C.
What is the InChIKey of 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is XWRWVOQTAFARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-13(2)23-21(29-19-6-7-27-11-17(19)24(33)28-10-14(3)32)9-20(30-22(23)12-31)16-8-15(25)4-5-18(16)26/h4-9,11,13-14,31-32H,10,12H2,1-3H3,(H,28,33)(H,27,29,30).
What are the key properties of 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)-3-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 122682398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).