(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H30F9N7O5 — CID 139485345

IUPAC(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C(=O)OC(C)(C(F)(F)F)C(F)(F)F)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C30H30F9N7O5/c1-15-5-8-46(44-15)19-11-16(24(49)51-26(2,29(34,35)36)30(37,38)39)3-4-17(19)22(28(31,32)33)50-21-12-20(42-25(40)43-21)45-9-6-27(7-10-45)13-18(23(47)48)41-14-27/h3-5,8,11-12,18,22,41H,6-7,9-10,13-14H2,1-2H3,(H,47,48)(H2,40,42,43)/t18-,22?/m0/s1
InChIKeyWXVAJMKSQUMDSD-HXBUSHRASA-N
MW739.60 g/mol
LogP5.31
Rot. Bonds8

About (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 139485345) has the molecular formula C30H30F9N7O5 and a molecular weight of 739.60 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID139485345
Molecular FormulaC30H30F9N7O5
Molecular Weight739.60 g/mol
Exact Mass739.22
IUPAC Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C(=O)OC(C)(C(F)(F)F)C(F)(F)F)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C30H30F9N7O5/c1-15-5-8-46(44-15)19-11-16(24(49)51-26(2,29(34,35)36)30(37,38)39)3-4-17(19)22(28(31,32)33)50-21-12-20(42-25(40)43-21)45-9-6-27(7-10-45)13-18(23(47)48)41-14-27/h3-5,8,11-12,18,22,41H,6-7,9-10,13-14H2,1-2H3,(H,47,48)(H2,40,42,43)/t18-,22?/m0/s1
InChIKeyWXVAJMKSQUMDSD-HXBUSHRASA-N
XLogP5.31
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 139485345) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(C(=O)OC(C)(C(F)(F)F)C(F)(F)F)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WXVAJMKSQUMDSD-HXBUSHRASA-N. The full InChI is InChI=1S/C30H30F9N7O5/c1-15-5-8-46(44-15)19-11-16(24(49)51-26(2,29(34,35)36)30(37,38)39)3-4-17(19)22(28(31,32)33)50-21-12-20(42-25(40)43-21)45-9-6-27(7-10-45)13-18(23(47)48)41-14-27/h3-5,8,11-12,18,22,41H,6-7,9-10,13-14H2,1-2H3,(H,47,48)(H2,40,42,43)/t18-,22?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 739.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 139485345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).