5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine

C33H38F2N8O2 — CID 171773809

About 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine

5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine (PubChem CID 171773809) has the molecular formula C33H38F2N8O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine
• PubChem CID: 171773809
• Molecular Formula: C33H38F2N8O2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.31
• IUPAC Name: 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine
• SMILES: C=C1CN2C[C@H](F)CC2(COc2nc3c4c(nc(-c5nc(N)cc(C)c5C5CC5)c(F)c4n2)O[C@@H](C)[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
• InChI: InChI=1S/C33H38F2N8O2/c1-15-9-33(10-19(34)12-42(33)11-15)14-44-32-40-26-24-30(41-32)43-13-20-6-7-21(37-20)29(43)17(3)45-31(24)39-28(25(26)35)27-23(18-4-5-18)16(2)8-22(36)38-27/h8,17-21,29,37H,1,4-7,9-14H2,2-3H3,(H2,36,38)/t17-,19+,20+,21-,29+,33?/m0/s1
• InChIKey: KZEAZNWYVJSKOG-NBDKIEIVSA-N
• XLogP: 4.21
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?

The IUPAC name of 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine (CID 171773809) is 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine.

What is the SMILES notation for 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?

The canonical SMILES for 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine is C=C1CN2C[C@H](F)CC2(COc2nc3c4c(nc(-c5nc(N)cc(C)c5C5CC5)c(F)c4n2)O[C@@H](C)[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1.

What is the InChIKey of 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?

The InChIKey is KZEAZNWYVJSKOG-NBDKIEIVSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-15-9-33(10-19(34)12-42(33)11-15)14-44-32-40-26-24-30(41-32)43-13-20-6-7-21(37-20)29(43)17(3)45-31(24)39-28(25(26)35)27-23(18-4-5-18)16(2)8-22(36)38-27/h8,17-21,29,37H,1,4-7,9-14H2,2-3H3,(H2,36,38)/t17-,19+,20+,21-,29+,33?/m0/s1.

What are the key properties of 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine?

5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine has a molecular weight of 616.72 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-6-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methylpyridin-2-amine is sourced from PubChem (CID 171773809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).