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

C29H27F3N8O2S — CID 139330833

IUPACbenzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nnc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)s1
InChIInChI=1S/C29H27F3N8O2S/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)35-27-34-13-22(29(30,31)32)24(37-27)21-12-33-25-20(21)10-11-23(36-25)26-39-38-17(2)43-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,36)(H,34,35,37)/t16-,19-/m0/s1
InChIKeyBRVSUGVURJJZDB-LPHOPBHVSA-N
MW608.65 g/mol
LogP6.47
Rot. Bonds6

About benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139330833) has the molecular formula C29H27F3N8O2S and a molecular weight of 608.65 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID139330833
Molecular FormulaC29H27F3N8O2S
Molecular Weight608.65 g/mol
Exact Mass608.19
IUPAC Namebenzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nnc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)s1
InChIInChI=1S/C29H27F3N8O2S/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)35-27-34-13-22(29(30,31)32)24(37-27)21-12-33-25-20(21)10-11-23(36-25)26-39-38-17(2)43-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,36)(H,34,35,37)/t16-,19-/m0/s1
InChIKeyBRVSUGVURJJZDB-LPHOPBHVSA-N
XLogP6.47
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139330833) is benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nnc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)s1.
What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BRVSUGVURJJZDB-LPHOPBHVSA-N. The full InChI is InChI=1S/C29H27F3N8O2S/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)35-27-34-13-22(29(30,31)32)24(37-27)21-12-33-25-20(21)10-11-23(36-25)26-39-38-17(2)43-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,36)(H,34,35,37)/t16-,19-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 608.65 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139330833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).