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

C34H38F3N7O4 — CID 155126702

IUPAC(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(-c3cccc(OC(C)C)c3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C34H38F3N7O4/c1-20(2)47-24-6-4-5-22(15-24)23-7-8-25(27(16-23)44-12-9-21(3)42-44)30(34(35,36)37)48-29-17-28(40-32(38)41-29)43-13-10-33(11-14-43)18-26(31(45)46)39-19-33/h4-9,12,15-17,20,26,30,39H,10-11,13-14,18-19H2,1-3H3,(H,45,46)(H2,38,40,41)/t26-,30?/m0/s1
InChIKeyIFGZLTBDPWERLA-PKMDPOOCSA-N
MW665.72 g/mol
LogP5.72
Rot. Bonds9

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

(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126702) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)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-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126702
Molecular FormulaC34H38F3N7O4
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Name(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(-c3cccc(OC(C)C)c3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C34H38F3N7O4/c1-20(2)47-24-6-4-5-22(15-24)23-7-8-25(27(16-23)44-12-9-21(3)42-44)30(34(35,36)37)48-29-17-28(40-32(38)41-29)43-13-10-33(11-14-43)18-26(31(45)46)39-19-33/h4-9,12,15-17,20,26,30,39H,10-11,13-14,18-19H2,1-3H3,(H,45,46)(H2,38,40,41)/t26-,30?/m0/s1
InChIKeyIFGZLTBDPWERLA-PKMDPOOCSA-N
XLogP5.72
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)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-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126702) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)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-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)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-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(-c3cccc(OC(C)C)c3)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-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IFGZLTBDPWERLA-PKMDPOOCSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-20(2)47-24-6-4-5-22(15-24)23-7-8-25(27(16-23)44-12-9-21(3)42-44)30(34(35,36)37)48-29-17-28(40-32(38)41-29)43-13-10-33(11-14-43)18-26(31(45)46)39-19-33/h4-9,12,15-17,20,26,30,39H,10-11,13-14,18-19H2,1-3H3,(H,45,46)(H2,38,40,41)/t26-,30?/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 665.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(3-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).