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

C29H35ClF3N7O3 — CID 146190890

IUPAC8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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(Cl)cc3-n3ccc(C(C)C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C29H35ClF3N7O3/c1-4-22-28(15-20(35-22)26(41)42)8-11-39(12-9-28)23-14-24(37-27(34)36-23)43-25(29(31,32)33)18-6-5-17(30)13-21(18)40-10-7-19(38-40)16(2)3/h5-7,10,13-14,16,20,22,25,35H,4,8-9,11-12,15H2,1-3H3,(H,41,42)(H2,34,36,37)/t20?,22?,25-/m1/s1
InChIKeyLIBCWQOTPFYINB-XBEWDXHHSA-N
MW622.09 g/mol
LogP5.52
Rot. Bonds8

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190890) has the molecular formula C29H35ClF3N7O3 and a molecular weight of 622.09 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190890
Molecular FormulaC29H35ClF3N7O3
Molecular Weight622.09 g/mol
Exact Mass621.24
IUPAC Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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(Cl)cc3-n3ccc(C(C)C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C29H35ClF3N7O3/c1-4-22-28(15-20(35-22)26(41)42)8-11-39(12-9-28)23-14-24(37-27(34)36-23)43-25(29(31,32)33)18-6-5-17(30)13-21(18)40-10-7-19(38-40)16(2)3/h5-7,10,13-14,16,20,22,25,35H,4,8-9,11-12,15H2,1-3H3,(H,41,42)(H2,34,36,37)/t20?,22?,25-/m1/s1
InChIKeyLIBCWQOTPFYINB-XBEWDXHHSA-N
XLogP5.52
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.09
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190890) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-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(Cl)cc3-n3ccc(C(C)C)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LIBCWQOTPFYINB-XBEWDXHHSA-N. The full InChI is InChI=1S/C29H35ClF3N7O3/c1-4-22-28(15-20(35-22)26(41)42)8-11-39(12-9-28)23-14-24(37-27(34)36-23)43-25(29(31,32)33)18-6-5-17(30)13-21(18)40-10-7-19(38-40)16(2)3/h5-7,10,13-14,16,20,22,25,35H,4,8-9,11-12,15H2,1-3H3,(H,41,42)(H2,34,36,37)/t20?,22?,25-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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-chloro-2-(3-propan-2-ylpyrazol-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 622.09 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-propan-2-ylpyrazol-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 146190890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).