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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine

C45H46F6N16O2S2 — CID 163816989

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine (PubChem CID 163816989) has the molecular formula C45H46F6N16O2S2 and a molecular weight of 1021.09 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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine.

Molecular Properties

• Compound Name: 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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine
• PubChem CID: 163816989
• Molecular Formula: C45H46F6N16O2S2
• Molecular Weight: 1021.09 g/mol
• Exact Mass: 1020.33
• IUPAC Name: 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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine
• SMILES: Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5N)ncc4C(F)(F)F)c[nH]c3n2)n1.Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)c[nH]c3n2)n1
• InChI: InChI=1S/C25H27F3N8O2S.C20H19F3N8S/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;1-9-27-18(32-31-9)15-6-5-10-11(7-25-17(10)28-15)16-12(20(21,22)23)8-26-19(30-16)29-14-4-2-3-13(14)24/h8-11,16-17H,5-7H2,1-4H3,(H,29,32)(H,34,37)(H,30,33,35);5-8,13-14H,2-4,24H2,1H3,(H,25,28)(H,26,29,30)/t16-,17-;13-,14-/m00/s1
• InChIKey: NSEWDHNCQDYCLW-SIDUWEHASA-N
• XLogP: 9.88
• TPSA: 248.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.09
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine (CID 163816989) 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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine.

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine is Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5N)ncc4C(F)(F)F)c[nH]c3n2)n1.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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?

The InChIKey is NSEWDHNCQDYCLW-SIDUWEHASA-N. The full InChI is InChI=1S/C25H27F3N8O2S.C20H19F3N8S/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;1-9-27-18(32-31-9)15-6-5-10-11(7-25-17(10)28-15)16-12(20(21,22)23)8-26-19(30-16)29-14-4-2-3-13(14)24/h8-11,16-17H,5-7H2,1-4H3,(H,29,32)(H,34,37)(H,30,33,35);5-8,13-14H,2-4,24H2,1H3,(H,25,28)(H,26,29,30)/t16-,17-;13-,14-/m00/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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?

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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine has a molecular weight of 1021.09 g/mol, XLogP of 9.88, 9 rotatable bonds, 6 hydrogen bond donors, and 17 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;trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine is sourced from PubChem (CID 163816989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).