5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C38H46F2N8O3 — CID 164799002

About 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 164799002) has the molecular formula C38H46F2N8O3 and a molecular weight of 700.84 g/mol. Its IUPAC name is 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 164799002
• Molecular Formula: C38H46F2N8O3
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.37
• IUPAC Name: 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)NC(C)C)cc5C4)C3)c12
• InChI: InChI=1S/C38H46F2N8O3/c1-4-28-30(40)8-7-24-15-27(49)17-33(34(24)28)45-14-9-29-32(21-45)42-37(51-22-38-10-5-12-47(38)19-25(39)18-38)43-35(29)46-11-6-13-48-26(20-46)16-31(44-48)36(50)41-23(2)3/h7-8,15-17,23,25,49H,4-6,9-14,18-22H2,1-3H3,(H,41,50)/t25-,38+/m1/s1
• InChIKey: PCIJGJFPXNOVCA-MGPFPDDXSA-N
• XLogP: 5.30
• TPSA: 111.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 164799002) is 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)NC(C)C)cc5C4)C3)c12.

What is the InChIKey of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is PCIJGJFPXNOVCA-MGPFPDDXSA-N. The full InChI is InChI=1S/C38H46F2N8O3/c1-4-28-30(40)8-7-24-15-27(49)17-33(34(24)28)45-14-9-29-32(21-45)42-37(51-22-38-10-5-12-47(38)19-25(39)18-38)43-35(29)46-11-6-13-48-26(20-46)16-31(44-48)36(50)41-23(2)3/h7-8,15-17,23,25,49H,4-6,9-14,18-22H2,1-3H3,(H,41,50)/t25-,38+/m1/s1.

What are the key properties of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 700.84 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 164799002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).