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

C30H36F3N7O5 — CID 155126343

IUPAC(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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)C)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C30H36F3N7O5/c1-17-7-10-40(38-17)21-13-18(26(43)45-28(2,3)4)5-6-19(21)24(30(31,32)33)44-23-14-22(36-27(34)37-23)39-11-8-29(9-12-39)15-20(25(41)42)35-16-29/h5-7,10,13-14,20,24,35H,8-9,11-12,15-16H2,1-4H3,(H,41,42)(H2,34,36,37)/t20-,24?/m0/s1
InChIKeyJWKAJYPXQMBZKA-QHELBMECSA-N
MW631.66 g/mol
LogP4.22
Rot. Bonds7

About (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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-[(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 155126343) has the molecular formula C30H36F3N7O5 and a molecular weight of 631.66 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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-[(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 CID155126343
Molecular FormulaC30H36F3N7O5
Molecular Weight631.66 g/mol
Exact Mass631.27
IUPAC Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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)C)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C30H36F3N7O5/c1-17-7-10-40(38-17)21-13-18(26(43)45-28(2,3)4)5-6-19(21)24(30(31,32)33)44-23-14-22(36-27(34)37-23)39-11-8-29(9-12-39)15-20(25(41)42)35-16-29/h5-7,10,13-14,20,24,35H,8-9,11-12,15-16H2,1-4H3,(H,41,42)(H2,34,36,37)/t20-,24?/m0/s1
InChIKeyJWKAJYPXQMBZKA-QHELBMECSA-N
XLogP4.22
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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-[(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-[(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 155126343) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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-[(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-[(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)C)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-[(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 JWKAJYPXQMBZKA-QHELBMECSA-N. The full InChI is InChI=1S/C30H36F3N7O5/c1-17-7-10-40(38-17)21-13-18(26(43)45-28(2,3)4)5-6-19(21)24(30(31,32)33)44-23-14-22(36-27(34)37-23)39-11-8-29(9-12-39)15-20(25(41)42)35-16-29/h5-7,10,13-14,20,24,35H,8-9,11-12,15-16H2,1-4H3,(H,41,42)(H2,34,36,37)/t20-,24?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[4-[(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-[(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 631.66 g/mol, XLogP of 4.22, 7 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-[(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 155126343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).