tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C29H31F3N6O3 — CID 175995140

IUPACtert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4C[C@@H]5CC[C@H]4N5C(=O)OC(C)(C)C)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C29H31F3N6O3/c1-14-24(15(2)41-37-14)16-6-8-18-19(12-33-21(18)10-16)25-20(29(30,31)32)13-34-26(36-25)35-22-11-17-7-9-23(22)38(17)27(39)40-28(3,4)5/h6,8,10,12-13,17,22-23,33H,7,9,11H2,1-5H3,(H,34,35,36)/t17-,22?,23+/m0/s1
InChIKeyCTBFIRDLURDRHD-RBNURNQNSA-N
MW568.60 g/mol
LogP6.87
Rot. Bonds4

About tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 175995140) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID175995140
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Nametert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4C[C@@H]5CC[C@H]4N5C(=O)OC(C)(C)C)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C29H31F3N6O3/c1-14-24(15(2)41-37-14)16-6-8-18-19(12-33-21(18)10-16)25-20(29(30,31)32)13-34-26(36-25)35-22-11-17-7-9-23(22)38(17)27(39)40-28(3,4)5/h6,8,10,12-13,17,22-23,33H,7,9,11H2,1-5H3,(H,34,35,36)/t17-,22?,23+/m0/s1
InChIKeyCTBFIRDLURDRHD-RBNURNQNSA-N
XLogP6.87
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 175995140) is tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4C[C@@H]5CC[C@H]4N5C(=O)OC(C)(C)C)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is CTBFIRDLURDRHD-RBNURNQNSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-14-24(15(2)41-37-14)16-6-8-18-19(12-33-21(18)10-16)25-20(29(30,31)32)13-34-26(36-25)35-22-11-17-7-9-23(22)38(17)27(39)40-28(3,4)5/h6,8,10,12-13,17,22-23,33H,7,9,11H2,1-5H3,(H,34,35,36)/t17-,22?,23+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 568.60 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 175995140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).