5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide

C39H43F3N8O4 — CID 175977473

About 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 175977473) has the molecular formula C39H43F3N8O4 and a molecular weight of 744.82 g/mol. Its IUPAC name is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide
• PubChem CID: 175977473
• Molecular Formula: C39H43F3N8O4
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.34
• IUPAC Name: 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(=O)N(C)C)nn5CC5CC(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H43F3N8O4/c1-4-27-30(41)7-6-22-12-26(52)14-28(32(22)27)34-33(42)35-29(17-43-34)36(46-38(45-35)54-20-39-8-5-9-49(39)19-23(40)15-39)44-16-24-13-31(37(53)48(2)3)47-50(24)18-21-10-25(51)11-21/h6-7,12-14,17,21,23,25,51-52H,4-5,8-11,15-16,18-20H2,1-3H3,(H,44,45,46)/t21?,23-,25?,39+/m1/s1
• InChIKey: JCMUEAKUILVRMV-BULNUSSXSA-N
• XLogP: 5.63
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide?

The IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide (CID 175977473) is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5cc(C(=O)N(C)C)nn5CC5CC(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide?

The InChIKey is JCMUEAKUILVRMV-BULNUSSXSA-N. The full InChI is InChI=1S/C39H43F3N8O4/c1-4-27-30(41)7-6-22-12-26(52)14-28(32(22)27)34-33(42)35-29(17-43-34)36(46-38(45-35)54-20-39-8-5-9-49(39)19-23(40)15-39)44-16-24-13-31(37(53)48(2)3)47-50(24)18-21-10-25(51)11-21/h6-7,12-14,17,21,23,25,51-52H,4-5,8-11,15-16,18-20H2,1-3H3,(H,44,45,46)/t21?,23-,25?,39+/m1/s1.

What are the key properties of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide?

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 744.82 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1-[(3-hydroxycyclobutyl)methyl]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 175977473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).