1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane

C28H36ClFN4O — CID 143483174

About 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane

1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane (PubChem CID 143483174) has the molecular formula C28H36ClFN4O and a molecular weight of 499.07 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane.

Molecular Properties

• Compound Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane
• PubChem CID: 143483174
• Molecular Formula: C28H36ClFN4O
• Molecular Weight: 499.07 g/mol
• Exact Mass: 498.26
• IUPAC Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane
• SMILES: CC.CCCCCC(C)C(=O)N1CC=C(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C26H30ClFN4O.C2H6/c1-3-4-5-6-17(2)26(33)32-13-10-18(11-14-32)24-16-20-23(9-12-29-25(20)31-24)30-19-7-8-22(28)21(27)15-19;1-2/h7-10,12,15-17H,3-6,11,13-14H2,1-2H3,(H2,29,30,31);1-2H3
• InChIKey: SSRXEUKUQGTAHW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.07
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane?

The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane (CID 143483174) is 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane.

What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane?

The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane is CC.CCCCCC(C)C(=O)N1CC=C(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1.

What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane?

The InChIKey is SSRXEUKUQGTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O.C2H6/c1-3-4-5-6-17(2)26(33)32-13-10-18(11-14-32)24-16-20-23(9-12-29-25(20)31-24)30-19-7-8-22(28)21(27)15-19;1-2/h7-10,12,15-17H,3-6,11,13-14H2,1-2H3,(H2,29,30,31);1-2H3.

What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane?

1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane has a molecular weight of 499.07 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane is sourced from PubChem (CID 143483174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).