tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H30F3N7O2S — CID 139339545

IUPACtert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nsc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C27H30F3N7O2S/c1-14-21(15(2)40-36-14)20-9-8-17-18(11-31-23(17)34-20)22-19(27(28,29)30)12-32-24(35-22)33-16-7-6-10-37(13-16)25(38)39-26(3,4)5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,31,34)(H,32,33,35)/t16-/m0/s1
InChIKeyHKKAAJLATCVLBJ-INIZCTEOSA-N
MW573.65 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139339545) has the molecular formula C27H30F3N7O2S and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-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-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID139339545
Molecular FormulaC27H30F3N7O2S
Molecular Weight573.65 g/mol
Exact Mass573.21
IUPAC Nametert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nsc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C27H30F3N7O2S/c1-14-21(15(2)40-36-14)20-9-8-17-18(11-31-23(17)34-20)22-19(27(28,29)30)12-32-24(35-22)33-16-7-6-10-37(13-16)25(38)39-26(3,4)5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,31,34)(H,32,33,35)/t16-/m0/s1
InChIKeyHKKAAJLATCVLBJ-INIZCTEOSA-N
XLogP6.59
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-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-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139339545) is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-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-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-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-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nsc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HKKAAJLATCVLBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F3N7O2S/c1-14-21(15(2)40-36-14)20-9-8-17-18(11-31-23(17)34-20)22-19(27(28,29)30)12-32-24(35-22)33-16-7-6-10-37(13-16)25(38)39-26(3,4)5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,31,34)(H,32,33,35)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139339545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).