(8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C32H36F3N9O3 — CID 146178411

About (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

(8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178411) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178411
• Molecular Formula: C32H36F3N9O3
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.29
• IUPAC Name: (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: CC[C@H]1CN(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(C(=O)N(C)C)cc34)cnc21
• InChI: InChI=1S/C32H36F3N9O3/c1-4-19-16-44(31(46)40-22-6-5-20(25(12-22)32(33,34)35)15-43-9-7-36-8-10-43)17-21-11-23(14-37-27(19)21)47-29-24-13-26(30(45)42(2)3)41-28(24)38-18-39-29/h5-6,11-14,18-19,36H,4,7-10,15-17H2,1-3H3,(H,40,46)(H,38,39,41)/t19-/m0/s1
• InChIKey: GAMUQHCQULEPAT-IBGZPJMESA-N
• XLogP: 4.81
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The IUPAC name of (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178411) is (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

What is the SMILES notation for (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The canonical SMILES for (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(C(=O)N(C)C)cc34)cnc21.

What is the InChIKey of (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The InChIKey is GAMUQHCQULEPAT-IBGZPJMESA-N. The full InChI is InChI=1S/C32H36F3N9O3/c1-4-19-16-44(31(46)40-22-6-5-20(25(12-22)32(33,34)35)15-43-9-7-36-8-10-43)17-21-11-23(14-37-27(19)21)47-29-24-13-26(30(45)42(2)3)41-28(24)38-18-39-29/h5-6,11-14,18-19,36H,4,7-10,15-17H2,1-3H3,(H,40,46)(H,38,39,41)/t19-/m0/s1.

What are the key properties of (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

(8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 651.69 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-[[6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-ethyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).