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

C28H30F3N7O6 — CID 146191145

IUPAC8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C3COC(=O)O3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C28H30F3N7O6/c1-15-4-7-38(36-15)19-10-16(20-13-42-26(41)43-20)2-3-17(19)23(28(29,30)31)44-22-11-21(34-25(32)35-22)37-8-5-27(6-9-37)12-18(24(39)40)33-14-27/h2-4,7,10-11,18,20,23,33H,5-6,8-9,12-14H2,1H3,(H,39,40)(H2,32,34,35)
InChIKeyFQWPBXOAAFIMDW-UHFFFAOYSA-N
MW617.59 g/mol
LogP3.48
Rot. Bonds7

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

8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191145) has the molecular formula C28H30F3N7O6 and a molecular weight of 617.59 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191145
Molecular FormulaC28H30F3N7O6
Molecular Weight617.59 g/mol
Exact Mass617.22
IUPAC Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(C3COC(=O)O3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C28H30F3N7O6/c1-15-4-7-38(36-15)19-10-16(20-13-42-26(41)43-20)2-3-17(19)23(28(29,30)31)44-22-11-21(34-25(32)35-22)37-8-5-27(6-9-37)12-18(24(39)40)33-14-27/h2-4,7,10-11,18,20,23,33H,5-6,8-9,12-14H2,1H3,(H,39,40)(H2,32,34,35)
InChIKeyFQWPBXOAAFIMDW-UHFFFAOYSA-N
XLogP3.48
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-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 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191145) is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(C3COC(=O)O3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FQWPBXOAAFIMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O6/c1-15-4-7-38(36-15)19-10-16(20-13-42-26(41)43-20)2-3-17(19)23(28(29,30)31)44-22-11-21(34-25(32)35-22)37-8-5-27(6-9-37)12-18(24(39)40)33-14-27/h2-4,7,10-11,18,20,23,33H,5-6,8-9,12-14H2,1H3,(H,39,40)(H2,32,34,35).
What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 617.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(2-oxo-1,3-dioxolan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).