2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine

C31H33ClF5N9O2 — CID 175805747

About 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine

2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine (PubChem CID 175805747) has the molecular formula C31H33ClF5N9O2 and a molecular weight of 694.11 g/mol. Its IUPAC name is 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine.

Molecular Properties

• Compound Name: 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine
• PubChem CID: 175805747
• Molecular Formula: C31H33ClF5N9O2
• Molecular Weight: 694.11 g/mol
• Exact Mass: 693.24
• IUPAC Name: 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N(CCN2C=CC=C(N)N2)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H33ClF5N9O2/c1-16-12-19(39)40-25(22(16)31(35,36)37)20-23(32)27-21-26(24(20)34)41-29(48-15-30-5-3-6-45(30)14-17(33)13-30)42-28(21)44(10-11-47-27)8-9-46-7-2-4-18(38)43-46/h2,4,7,12,17,43H,3,5-6,8-11,13-15,38H2,1H3,(H2,39,40)/t17-,30+/m1/s1
• InChIKey: IUJZSECNBGRLTO-ZQHDKMAOSA-N
• XLogP: 4.68
• TPSA: 130.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.11
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine?

The IUPAC name of 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine (CID 175805747) is 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine.

What is the SMILES notation for 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine?

The canonical SMILES for 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N(CCN2C=CC=C(N)N2)CCO3)c1C(F)(F)F.

What is the InChIKey of 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine?

The InChIKey is IUJZSECNBGRLTO-ZQHDKMAOSA-N. The full InChI is InChI=1S/C31H33ClF5N9O2/c1-16-12-19(39)40-25(22(16)31(35,36)37)20-23(32)27-21-26(24(20)34)41-29(48-15-30-5-3-6-45(30)14-17(33)13-30)42-28(21)44(10-11-47-27)8-9-46-7-2-4-18(38)43-46/h2,4,7,12,17,43H,3,5-6,8-11,13-15,38H2,1H3,(H2,39,40)/t17-,30+/m1/s1.

What are the key properties of 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine?

2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine has a molecular weight of 694.11 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1H-pyridazin-6-amine is sourced from PubChem (CID 175805747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).