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

C31H34F3N9O3 — CID 146178409

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

(8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 146178409) has the molecular formula C31H34F3N9O3 and a molecular weight of 637.67 g/mol. Its IUPAC name is (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 146178409
• Molecular Formula: C31H34F3N9O3
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.27
• IUPAC Name: (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-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)NC)cc34)cnc21
• InChI: InChI=1S/C31H34F3N9O3/c1-3-18-15-43(30(45)40-21-5-4-19(24(11-21)31(32,33)34)14-42-8-6-36-7-9-42)16-20-10-22(13-37-26(18)20)46-29-23-12-25(28(44)35-2)41-27(23)38-17-39-29/h4-5,10-13,17-18,36H,3,6-9,14-16H2,1-2H3,(H,35,44)(H,40,45)(H,38,39,41)/t18-/m0/s1
• InChIKey: ICSOZICHQSQTQR-SFHVURJKSA-N
• XLogP: 4.47
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 146178409) is (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

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

The canonical SMILES for (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-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)NC)cc34)cnc21.

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

The InChIKey is ICSOZICHQSQTQR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H34F3N9O3/c1-3-18-15-43(30(45)40-21-5-4-19(24(11-21)31(32,33)34)14-42-8-6-36-7-9-42)16-20-10-22(13-37-26(18)20)46-29-23-12-25(28(44)35-2)41-27(23)38-17-39-29/h4-5,10-13,17-18,36H,3,6-9,14-16H2,1-2H3,(H,35,44)(H,40,45)(H,38,39,41)/t18-/m0/s1.

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

(8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-ethyl-3-[[6-(methylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 146178409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).