tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C25H27F3N8O2S — CID 139335762

IUPACtert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C25H27F3N8O2S/c1-12-31-21(39-36-12)18-9-8-13-14(10-29-20(13)32-18)19-15(25(26,27)28)11-30-22(35-19)33-16-6-5-7-17(16)34-23(37)38-24(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,29,32)(H,34,37)(H,30,33,35)/t16-,17-/m0/s1
InChIKeyADYVCMJYAGNBQW-IRXDYDNUSA-N
MW560.61 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 139335762) has the molecular formula C25H27F3N8O2S and a molecular weight of 560.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID139335762
Molecular FormulaC25H27F3N8O2S
Molecular Weight560.61 g/mol
Exact Mass560.19
IUPAC Nametert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C25H27F3N8O2S/c1-12-31-21(39-36-12)18-9-8-13-14(10-29-20(13)32-18)19-15(25(26,27)28)11-30-22(35-19)33-16-6-5-7-17(16)34-23(37)38-24(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,29,32)(H,34,37)(H,30,33,35)/t16-,17-/m0/s1
InChIKeyADYVCMJYAGNBQW-IRXDYDNUSA-N
XLogP5.72
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 139335762) is tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)c[nH]c3n2)n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is ADYVCMJYAGNBQW-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H27F3N8O2S/c1-12-31-21(39-36-12)18-9-8-13-14(10-29-20(13)32-18)19-15(25(26,27)28)11-30-22(35-19)33-16-6-5-7-17(16)34-23(37)38-24(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,29,32)(H,34,37)(H,30,33,35)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 560.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 139335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).