5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

C₃₀H₂₈ClF₆N₉O₂ — CID 172512999

About 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (PubChem CID 172512999) has the molecular formula C₃₀H₂₈ClF₆N₉O₂ and a molecular weight of 696.06 g/mol. Its IUPAC name is 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• PubChem CID: 172512999
• Molecular Formula: C₃₀H₂₈ClF₆N₉O₂
• Molecular Weight: 696.06 g/mol
• Exact Mass: 695.20
• IUPAC Name: 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C30H28ClF6N9O2/c1-13-7-16(38)42-22(19(13)30(35,36)37)17-20(31)24-18-23(21(17)32)43-27(48-11-28-3-4-45(28)10-29(33,34)9-28)44-26(18)46(5-6-47-24)14(2)15-8-40-12-41-25(15)39/h7-8,12,14H,3-6,9-11H2,1-2H3,(H2,38,42)(H2,39,40,41)/t14-,28+/m1/s1
• InChIKey: HAIPIXPGTIWBOH-SUMNFNSASA-N
• XLogP: 5.59
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The IUPAC name of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (CID 172512999) is 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The InChIKey is HAIPIXPGTIWBOH-SUMNFNSASA-N. The full InChI is InChI=1S/C30H28ClF6N9O2/c1-13-7-16(38)42-22(19(13)30(35,36)37)17-20(31)24-18-23(21(17)32)43-27(48-11-28-3-4-45(28)10-29(33,34)9-28)44-26(18)46(5-6-47-24)14(2)15-8-40-12-41-25(15)39/h7-8,12,14H,3-6,9-11H2,1-2H3,(H2,38,42)(H2,39,40,41)/t14-,28+/m1/s1.

What are the key properties of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine has a molecular weight of 696.06 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 172512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172512999 — identifiers, structure, computed properties (public domain)

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