tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C22H24ClF2N5O2 — CID 145444360

IUPACtert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4cc(F)c(F)cc34)n2)C1
InChIInChI=1S/C22H24ClF2N5O2/c1-22(2,3)32-21(31)30-6-4-5-12(11-30)28-20-27-10-15(23)19(29-20)14-9-26-18-8-17(25)16(24)7-13(14)18/h7-10,12,26H,4-6,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1
InChIKeyGVAUWCIZFCOMNU-LBPRGKRZSA-N
MW463.92 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444360) has the molecular formula C22H24ClF2N5O2 and a molecular weight of 463.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444360
Molecular FormulaC22H24ClF2N5O2
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Nametert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4cc(F)c(F)cc34)n2)C1
InChIInChI=1S/C22H24ClF2N5O2/c1-22(2,3)32-21(31)30-6-4-5-12(11-30)28-20-27-10-15(23)19(29-20)14-9-26-18-8-17(25)16(24)7-13(14)18/h7-10,12,26H,4-6,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1
InChIKeyGVAUWCIZFCOMNU-LBPRGKRZSA-N
XLogP5.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444360) is tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4cc(F)c(F)cc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GVAUWCIZFCOMNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24ClF2N5O2/c1-22(2,3)32-21(31)30-6-4-5-12(11-30)28-20-27-10-15(23)19(29-20)14-9-26-18-8-17(25)16(24)7-13(14)18/h7-10,12,26H,4-6,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).