8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C32H34ClF3N6O5 — CID 155126425

IUPAC8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-c2cccc(C(=O)N3CCOCC3)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C32H34ClF3N6O5/c33-21-4-5-22(23(15-21)19-2-1-3-20(14-19)28(43)42-10-12-46-13-11-42)27(32(34,35)36)47-26-16-25(39-30(37)40-26)41-8-6-31(7-9-41)17-24(29(44)45)38-18-31/h1-5,14-16,24,27,38H,6-13,17-18H2,(H,44,45)(H2,37,39,40)
InChIKeyZSALOPWMOQPOKC-UHFFFAOYSA-N
MW675.11 g/mol
LogP4.57
Rot. Bonds7

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

8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126425) has the molecular formula C32H34ClF3N6O5 and a molecular weight of 675.11 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126425
Molecular FormulaC32H34ClF3N6O5
Molecular Weight675.11 g/mol
Exact Mass674.22
IUPAC Name8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-c2cccc(C(=O)N3CCOCC3)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C32H34ClF3N6O5/c33-21-4-5-22(23(15-21)19-2-1-3-20(14-19)28(43)42-10-12-46-13-11-42)27(32(34,35)36)47-26-16-25(39-30(37)40-26)41-8-6-31(7-9-41)17-24(29(44)45)38-18-31/h1-5,14-16,24,27,38H,6-13,17-18H2,(H,44,45)(H2,37,39,40)
InChIKeyZSALOPWMOQPOKC-UHFFFAOYSA-N
XLogP4.57
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.11
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-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-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126425) is 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(Cl)cc2-c2cccc(C(=O)N3CCOCC3)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1.
What is the InChIKey of 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZSALOPWMOQPOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N6O5/c33-21-4-5-22(23(15-21)19-2-1-3-20(14-19)28(43)42-10-12-46-13-11-42)27(32(34,35)36)47-26-16-25(39-30(37)40-26)41-8-6-31(7-9-41)17-24(29(44)45)38-18-31/h1-5,14-16,24,27,38H,6-13,17-18H2,(H,44,45)(H2,37,39,40).
What are the key properties of 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 675.11 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[1-[4-chloro-2-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).