cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C31H37ClF3N7O3 — CID 155126387

IUPACcyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC3CCCCC3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C31H37ClF3N7O3/c1-19-9-12-42(40-19)24-15-20(32)7-8-22(24)27(31(33,34)35)45-26-16-25(38-29(36)39-26)41-13-10-30(11-14-41)17-23(37-18-30)28(43)44-21-5-3-2-4-6-21/h7-9,12,15-16,21,23,27,37H,2-6,10-11,13-14,17-18H2,1H3,(H2,36,38,39)/t23-,27?/m0/s1
InChIKeyXVLBQBGUARTHIB-DCCUJTHKSA-N
MW648.13 g/mol
LogP5.71
Rot. Bonds7

About cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 155126387) has the molecular formula C31H37ClF3N7O3 and a molecular weight of 648.13 g/mol. Its IUPAC name is cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID155126387
Molecular FormulaC31H37ClF3N7O3
Molecular Weight648.13 g/mol
Exact Mass647.26
IUPAC Namecyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC3CCCCC3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C31H37ClF3N7O3/c1-19-9-12-42(40-19)24-15-20(32)7-8-22(24)27(31(33,34)35)45-26-16-25(38-29(36)39-26)41-13-10-30(11-14-41)17-23(37-18-30)28(43)44-21-5-3-2-4-6-21/h7-9,12,15-16,21,23,27,37H,2-6,10-11,13-14,17-18H2,1H3,(H2,36,38,39)/t23-,27?/m0/s1
InChIKeyXVLBQBGUARTHIB-DCCUJTHKSA-N
XLogP5.71
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.13
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 155126387) is cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC3CCCCC3)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is XVLBQBGUARTHIB-DCCUJTHKSA-N. The full InChI is InChI=1S/C31H37ClF3N7O3/c1-19-9-12-42(40-19)24-15-20(32)7-8-22(24)27(31(33,34)35)45-26-16-25(38-29(36)39-26)41-13-10-30(11-14-41)17-23(37-18-30)28(43)44-21-5-3-2-4-6-21/h7-9,12,15-16,21,23,27,37H,2-6,10-11,13-14,17-18H2,1H3,(H2,36,38,39)/t23-,27?/m0/s1.
What are the key properties of cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 648.13 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 155126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).