(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride

C27H29Cl2F3N4O4 — CID 142534299

IUPAC(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride
SMILESCl.Nc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)cc(C2=CC[C@@]3(CC2)CN[C@@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28ClF3N4O4.ClH/c28-17-3-4-18(19(10-17)16-2-1-9-38-13-16)23(27(29,30)31)39-22-11-20(34-25(32)35-22)15-5-7-26(8-6-15)12-21(24(36)37)33-14-26;/h2-5,10-11,21,23,33H,1,6-9,12-14H2,(H,36,37)(H2,32,34,35);1H/t21-,23-,26+;/m1./s1
InChIKeySCWRKDLDQRXZJD-IDWOFRJUSA-N
MW601.45 g/mol
LogP5.62
Rot. Bonds6

About (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride

(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride (PubChem CID 142534299) has the molecular formula C27H29Cl2F3N4O4 and a molecular weight of 601.45 g/mol. Its IUPAC name is (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride
PubChem CID142534299
Molecular FormulaC27H29Cl2F3N4O4
Molecular Weight601.45 g/mol
Exact Mass600.15
IUPAC Name(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride
SMILESCl.Nc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)cc(C2=CC[C@@]3(CC2)CN[C@@H](C(=O)O)C3)n1
InChIInChI=1S/C27H28ClF3N4O4.ClH/c28-17-3-4-18(19(10-17)16-2-1-9-38-13-16)23(27(29,30)31)39-22-11-20(34-25(32)35-22)15-5-7-26(8-6-15)12-21(24(36)37)33-14-26;/h2-5,10-11,21,23,33H,1,6-9,12-14H2,(H,36,37)(H2,32,34,35);1H/t21-,23-,26+;/m1./s1
InChIKeySCWRKDLDQRXZJD-IDWOFRJUSA-N
XLogP5.62
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.45
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride (CID 142534299) is (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride is Cl.Nc1nc(O[C@H](c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)cc(C2=CC[C@@]3(CC2)CN[C@@H](C(=O)O)C3)n1.
What is the InChIKey of (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride?
The InChIKey is SCWRKDLDQRXZJD-IDWOFRJUSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4.ClH/c28-17-3-4-18(19(10-17)16-2-1-9-38-13-16)23(27(29,30)31)39-22-11-20(34-25(32)35-22)15-5-7-26(8-6-15)12-21(24(36)37)33-14-26;/h2-5,10-11,21,23,33H,1,6-9,12-14H2,(H,36,37)(H2,32,34,35);1H/t21-,23-,26+;/m1./s1.
What are the key properties of (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride?
(3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride has a molecular weight of 601.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 142534299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).