4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 58770371) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID	58770371
Molecular Formula	C24H26ClFN6O3
Molecular Weight	500.96 g/mol
Exact Mass	500.17
IUPAC Name	4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
SMILES	COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CC[C@H](O)C1
InChI	InChI=1S/C24H26ClFN6O3/c1-35-21-13-29-22(17-11-15(25)3-4-19(17)26)31-23(21)30-20-5-8-27-12-18(20)24(34)28-7-2-9-32-10-6-16(33)14-32/h3-5,8,11-13,16,33H,2,6-7,9-10,14H2,1H3,(H,28,34)(H,27,29,30,31)/t16-/m0/s1
InChIKey	OCQRPPUTTUBXCC-INIZCTEOSA-N
XLogP	3.27
TPSA	112.50 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide (CID 58770371) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CC[C@H](O)C1.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?

The InChIKey is OCQRPPUTTUBXCC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-35-21-13-29-22(17-11-15(25)3-4-19(17)26)31-23(21)30-20-5-8-27-12-18(20)24(34)28-7-2-9-32-10-6-16(33)14-32/h3-5,8,11-13,16,33H,2,6-7,9-10,14H2,1H3,(H,28,34)(H,27,29,30,31)/t16-/m0/s1.

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 58770371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).