(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid

C25H28ClF3N8O3 — CID 127040033

IUPAC(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CCC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H28ClF3N8O3/c1-13-6-7-36(34-13)19-8-14(26)2-5-17(19)22(25(27,28)29)40-21-9-20(32-24(31)33-21)37-15-3-4-16(37)11-35(10-15)12-18(30)23(38)39/h2,5-9,15-16,18,22H,3-4,10-12,30H2,1H3,(H,38,39)(H2,31,32,33)/t15?,16?,18-,22+/m0/s1
InChIKeyIBDBNCYFLQCVMU-YNILIBFXSA-N
MW581.00 g/mol
LogP2.95
Rot. Bonds8

About (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid

(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid (PubChem CID 127040033) has the molecular formula C25H28ClF3N8O3 and a molecular weight of 581.00 g/mol. Its IUPAC name is (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid
PubChem CID127040033
Molecular FormulaC25H28ClF3N8O3
Molecular Weight581.00 g/mol
Exact Mass580.19
IUPAC Name(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CCC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H28ClF3N8O3/c1-13-6-7-36(34-13)19-8-14(26)2-5-17(19)22(25(27,28)29)40-21-9-20(32-24(31)33-21)37-15-3-4-16(37)11-35(10-15)12-18(30)23(38)39/h2,5-9,15-16,18,22H,3-4,10-12,30H2,1H3,(H,38,39)(H2,31,32,33)/t15?,16?,18-,22+/m0/s1
InChIKeyIBDBNCYFLQCVMU-YNILIBFXSA-N
XLogP2.95
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.00
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid (CID 127040033) is (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C4CCC3CN(C[C@H](N)C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid?
The InChIKey is IBDBNCYFLQCVMU-YNILIBFXSA-N. The full InChI is InChI=1S/C25H28ClF3N8O3/c1-13-6-7-36(34-13)19-8-14(26)2-5-17(19)22(25(27,28)29)40-21-9-20(32-24(31)33-21)37-15-3-4-16(37)11-35(10-15)12-18(30)23(38)39/h2,5-9,15-16,18,22H,3-4,10-12,30H2,1H3,(H,38,39)(H2,31,32,33)/t15?,16?,18-,22+/m0/s1.
What are the key properties of (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid?
(2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid has a molecular weight of 581.00 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propanoic acid is sourced from PubChem (CID 127040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).