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

IUPAC5-[(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
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F
InChIInChI=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
InChIKeyHAIPIXPGTIWBOH-SUMNFNSASA-N
MW696.06 g/mol
LogP5.59
Rot. Bonds6

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 Name5-[(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 CID172512999
Molecular FormulaC30H28ClF6N9O2
Molecular Weight696.06 g/mol
Exact Mass695.20
IUPAC Name5-[(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
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCN5CC(F)(F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F
InChIInChI=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
InChIKeyHAIPIXPGTIWBOH-SUMNFNSASA-N
XLogP5.59
TPSA141.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.06
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).