(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C26H29ClF3N7O3 — CID 127041339

IUPAC(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C26H29ClF3N7O3/c1-15-5-8-37(34-15)18-11-16(27)3-4-17(18)22(26(28,29)30)40-21-12-20(32-24(31)33-21)36-9-6-25(7-10-36)13-19(23(38)39)35(2)14-25/h3-5,8,11-12,19,22H,6-7,9-10,13-14H2,1-2H3,(H,38,39)(H2,31,32,33)/t19-,22+/m0/s1
InChIKeyAIBAUSQUUFXCGZ-SIKLNZKXSA-N
MW580.01 g/mol
LogP4.26
Rot. Bonds6

About (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 127041339) has the molecular formula C26H29ClF3N7O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID127041339
Molecular FormulaC26H29ClF3N7O3
Molecular Weight580.01 g/mol
Exact Mass579.20
IUPAC Name(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C26H29ClF3N7O3/c1-15-5-8-37(34-15)18-11-16(27)3-4-17(18)22(26(28,29)30)40-21-12-20(32-24(31)33-21)36-9-6-25(7-10-36)13-19(23(38)39)35(2)14-25/h3-5,8,11-12,19,22H,6-7,9-10,13-14H2,1-2H3,(H,38,39)(H2,31,32,33)/t19-,22+/m0/s1
InChIKeyAIBAUSQUUFXCGZ-SIKLNZKXSA-N
XLogP4.26
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.01
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-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-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 127041339) is (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is AIBAUSQUUFXCGZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H29ClF3N7O3/c1-15-5-8-37(34-15)18-11-16(27)3-4-17(18)22(26(28,29)30)40-21-12-20(32-24(31)33-21)36-9-6-25(7-10-36)13-19(23(38)39)35(2)14-25/h3-5,8,11-12,19,22H,6-7,9-10,13-14H2,1-2H3,(H,38,39)(H2,31,32,33)/t19-,22+/m0/s1.
What are the key properties of (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 580.01 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 127041339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).