benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H28F3N9O2 — CID 150042280

IUPACbenzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F3N9O2/c1-17-8-9-19(15-41(17)28(42)43-16-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)25(38-27)21-12-33-26-20(21)10-11-23(37-26)24-14-35-39-40(24)2/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,33,37)(H,34,36,38)/t17-,19-/m1/s1
InChIKeyDJNQUUPJYBFLHD-IEBWSBKVSA-N
MW591.60 g/mol
LogP5.44
Rot. Bonds6

About benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 150042280) has the molecular formula C29H28F3N9O2 and a molecular weight of 591.60 g/mol. Its IUPAC name is benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID150042280
Molecular FormulaC29H28F3N9O2
Molecular Weight591.60 g/mol
Exact Mass591.23
IUPAC Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F3N9O2/c1-17-8-9-19(15-41(17)28(42)43-16-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)25(38-27)21-12-33-26-20(21)10-11-23(37-26)24-14-35-39-40(24)2/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,33,37)(H,34,36,38)/t17-,19-/m1/s1
InChIKeyDJNQUUPJYBFLHD-IEBWSBKVSA-N
XLogP5.44
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-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 benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 150042280) is benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-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 benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DJNQUUPJYBFLHD-IEBWSBKVSA-N. The full InChI is InChI=1S/C29H28F3N9O2/c1-17-8-9-19(15-41(17)28(42)43-16-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)25(38-27)21-12-33-26-20(21)10-11-23(37-26)24-14-35-39-40(24)2/h3-7,10-14,17,19H,8-9,15-16H2,1-2H3,(H,33,37)(H,34,36,38)/t17-,19-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 591.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 150042280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).