tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C22H25F3N6O2 — CID 139339518

IUPACtert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1
InChIInChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t13-/m0/s1
InChIKeyBCVOMBJQFDBVRP-ZDUSSCGKSA-N
MW462.48 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139339518) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID139339518
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Nametert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1
InChIInChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t13-/m0/s1
InChIKeyBCVOMBJQFDBVRP-ZDUSSCGKSA-N
XLogP4.85
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139339518) is tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ncccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BCVOMBJQFDBVRP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)31-9-5-6-13(12-31)29-19-28-11-16(22(23,24)25)17(30-19)15-10-27-18-14(15)7-4-8-26-18/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3,(H,26,27)(H,28,29,30)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139339518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).