[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide

C24H29F4N6O- — CID 151606067

About [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide

[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide (PubChem CID 151606067) has the molecular formula C24H29F4N6O- and a molecular weight of 493.53 g/mol. Its IUPAC name is [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide.

Molecular Properties

• Compound Name: [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide
• PubChem CID: 151606067
• Molecular Formula: C24H29F4N6O-
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.23
• IUPAC Name: [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide
• SMILES: CCNc1cc(Nc2cc(F)c(C[N-]C3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H29F4N6O/c1-4-29-19-11-21(33-23-22(19)16(13-31-23)24(26,27)28)32-18-10-17(25)14(9-20(18)35-3)12-30-15-5-7-34(2)8-6-15/h9-11,13,15H,4-8,12H2,1-3H3,(H3,29,31,32,33)/q-1
• InChIKey: QLMJGMIEPBKYRD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 79.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide?

The IUPAC name of [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide (CID 151606067) is [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide.

What is the SMILES notation for [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide?

The canonical SMILES for [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide is CCNc1cc(Nc2cc(F)c(C[N-]C3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide?

The InChIKey is QLMJGMIEPBKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N6O/c1-4-29-19-11-21(33-23-22(19)16(13-31-23)24(26,27)28)32-18-10-17(25)14(9-20(18)35-3)12-30-15-5-7-34(2)8-6-15/h9-11,13,15H,4-8,12H2,1-3H3,(H3,29,31,32,33)/q-1.

What are the key properties of [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide?

[4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide has a molecular weight of 493.53 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2-fluoro-5-methoxyphenyl]methyl-(1-methylpiperidin-4-yl)azanide is sourced from PubChem (CID 151606067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).