2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid

C24H25ClF3N7O3 — CID 127041658

IUPAC2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CNC(C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C24H25ClF3N7O3/c1-13-4-6-35(33-13)17-8-14(25)2-3-15(17)20(24(26,27)28)38-19-9-18(31-22(29)32-19)34-7-5-23(12-34)10-16(21(36)37)30-11-23/h2-4,6,8-9,16,20,30H,5,7,10-12H2,1H3,(H,36,37)(H2,29,31,32)/t16?,20-,23?/m1/s1
InChIKeyDZBAYRBNSFSQCL-VRVFXRSRSA-N
MW551.96 g/mol
LogP3.53
Rot. Bonds6

About 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid

2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 127041658) has the molecular formula C24H25ClF3N7O3 and a molecular weight of 551.96 g/mol. Its IUPAC name is 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid
PubChem CID127041658
Molecular FormulaC24H25ClF3N7O3
Molecular Weight551.96 g/mol
Exact Mass551.17
IUPAC Name2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CNC(C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C24H25ClF3N7O3/c1-13-4-6-35(33-13)17-8-14(25)2-3-15(17)20(24(26,27)28)38-19-9-18(31-22(29)32-19)34-7-5-23(12-34)10-16(21(36)37)30-11-23/h2-4,6,8-9,16,20,30H,5,7,10-12H2,1H3,(H,36,37)(H2,29,31,32)/t16?,20-,23?/m1/s1
InChIKeyDZBAYRBNSFSQCL-VRVFXRSRSA-N
XLogP3.53
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.96
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid (CID 127041658) is 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CNC(C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is DZBAYRBNSFSQCL-VRVFXRSRSA-N. The full InChI is InChI=1S/C24H25ClF3N7O3/c1-13-4-6-35(33-13)17-8-14(25)2-3-15(17)20(24(26,27)28)38-19-9-18(31-22(29)32-19)34-7-5-23(12-34)10-16(21(36)37)30-11-23/h2-4,6,8-9,16,20,30H,5,7,10-12H2,1H3,(H,36,37)(H2,29,31,32)/t16?,20-,23?/m1/s1.
What are the key properties of 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid?
2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 551.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 127041658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).