methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C25H29F3N6O4 — CID 142624163

IUPACmethyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21
InChIInChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1
InChIKeyJYOJCVUTJQAYNQ-HNNXBMFYSA-N
MW534.54 g/mol
LogP5.25
Rot. Bonds3

About methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142624163) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 g/mol. Its IUPAC name is methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142624163
Molecular FormulaC25H29F3N6O4
Molecular Weight534.54 g/mol
Exact Mass534.22
IUPAC Namemethyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21
InChIInChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1
InChIKeyJYOJCVUTJQAYNQ-HNNXBMFYSA-N
XLogP5.25
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 142624163) is methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(C)nc21.
What is the InChIKey of methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is JYOJCVUTJQAYNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-14-8-9-16-17(13-34(20(16)30-14)23(36)37-5)19-18(25(26,27)28)11-29-21(32-19)31-15-7-6-10-33(12-15)22(35)38-24(2,3)4/h8-9,11,13,15H,6-7,10,12H2,1-5H3,(H,29,31,32)/t15-/m0/s1.
What are the key properties of methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142624163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).