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

C30H28F3N7O3 — CID 139330954

IUPACbenzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H28F3N7O3/c1-17-8-9-20(14-40(17)29(41)42-15-19-6-4-3-5-7-19)36-28-35-13-24(30(31,32)33)26(38-28)22-12-34-27-21(22)10-11-25(37-27)23-16-43-39-18(23)2/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,34,37)(H,35,36,38)/t17-,20-/m0/s1
InChIKeyIBPURSCOAXQZBW-PXNSSMCTSA-N
MW591.59 g/mol
LogP6.60
Rot. Bonds6

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

benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139330954) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID139330954
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Namebenzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H28F3N7O3/c1-17-8-9-20(14-40(17)29(41)42-15-19-6-4-3-5-7-19)36-28-35-13-24(30(31,32)33)26(38-28)22-12-34-27-21(22)10-11-25(37-27)23-16-43-39-18(23)2/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,34,37)(H,35,36,38)/t17-,20-/m0/s1
InChIKeyIBPURSCOAXQZBW-PXNSSMCTSA-N
XLogP6.60
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-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 (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139330954) is benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-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 (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is IBPURSCOAXQZBW-PXNSSMCTSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-17-8-9-20(14-40(17)29(41)42-15-19-6-4-3-5-7-19)36-28-35-13-24(30(31,32)33)26(38-28)22-12-34-27-21(22)10-11-25(37-27)23-16-43-39-18(23)2/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,34,37)(H,35,36,38)/t17-,20-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 591.59 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139330954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).