5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine

C37H38F3N7O — CID 169315321

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine

5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine (PubChem CID 169315321) has the molecular formula C37H38F3N7O and a molecular weight of 653.75 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine
• PubChem CID: 169315321
• Molecular Formula: C37H38F3N7O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.31
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3CC[C@H]4C)c12
• InChI: InChI=1S/C37H38F3N7O/c1-3-24-26(39)8-6-20-13-22(41)14-25(29(20)24)33-31(40)34-30-32(43-33)19(2)5-10-28-27-9-7-23(42-27)17-47(28)35(30)45-36(44-34)48-18-37-11-4-12-46(37)16-21(38)15-37/h1,6,8,13-14,19,21,23,27-28,42H,4-5,7,9-12,15-18,41H2,2H3/t19-,21-,23-,27+,28+,37+/m1/s1
• InChIKey: IHFKCBLPSXEJIQ-XTJHWENKSA-N
• XLogP: 5.85
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine (CID 169315321) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@@H]3CC[C@H]4C)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine?

The InChIKey is IHFKCBLPSXEJIQ-XTJHWENKSA-N. The full InChI is InChI=1S/C37H38F3N7O/c1-3-24-26(39)8-6-20-13-22(41)14-25(29(20)24)33-31(40)34-30-32(43-33)19(2)5-10-28-27-9-7-23(42-27)17-47(28)35(30)45-36(44-34)48-18-37-11-4-12-46(37)16-21(38)15-37/h1,6,8,13-14,19,21,23,27-28,42H,4-5,7,9-12,15-18,41H2,2H3/t19-,21-,23-,27+,28+,37+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine?

5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine has a molecular weight of 653.75 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,11R)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-amine is sourced from PubChem (CID 169315321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).