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

C38H45F3N8O4 — CID 146190808

IUPAC8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)N(CC)CC)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C38H45F3N8O4/c1-5-30-37(22-28(43-30)35(51)52)15-18-48(19-16-37)31-21-32(45-36(42)44-31)53-33(38(39,40)41)27-13-12-26(20-29(27)49-17-14-23(4)46-49)24-8-10-25(11-9-24)34(50)47(6-2)7-3/h8-14,17,20-21,28,30,33,43H,5-7,15-16,18-19,22H2,1-4H3,(H,51,52)(H2,42,44,45)/t28?,30?,33-/m1/s1
InChIKeyPYCYSRVLRGONCJ-HBDLUKAESA-N
MW734.82 g/mol
LogP6.20
Rot. Bonds11

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

8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190808) has the molecular formula C38H45F3N8O4 and a molecular weight of 734.82 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190808
Molecular FormulaC38H45F3N8O4
Molecular Weight734.82 g/mol
Exact Mass734.35
IUPAC Name8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)N(CC)CC)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C38H45F3N8O4/c1-5-30-37(22-28(43-30)35(51)52)15-18-48(19-16-37)31-21-32(45-36(42)44-31)53-33(38(39,40)41)27-13-12-26(20-29(27)49-17-14-23(4)46-49)24-8-10-25(11-9-24)34(50)47(6-2)7-3/h8-14,17,20-21,28,30,33,43H,5-7,15-16,18-19,22H2,1-4H3,(H,51,52)(H2,42,44,45)/t28?,30?,33-/m1/s1
InChIKeyPYCYSRVLRGONCJ-HBDLUKAESA-N
XLogP6.20
TPSA151.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190808) is 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C(=O)N(CC)CC)cc4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PYCYSRVLRGONCJ-HBDLUKAESA-N. The full InChI is InChI=1S/C38H45F3N8O4/c1-5-30-37(22-28(43-30)35(51)52)15-18-48(19-16-37)31-21-32(45-36(42)44-31)53-33(38(39,40)41)27-13-12-26(20-29(27)49-17-14-23(4)46-49)24-8-10-25(11-9-24)34(50)47(6-2)7-3/h8-14,17,20-21,28,30,33,43H,5-7,15-16,18-19,22H2,1-4H3,(H,51,52)(H2,42,44,45)/t28?,30?,33-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 734.82 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[4-[4-(diethylcarbamoyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).