tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C27H30ClF3N8O4S — CID 89433969

About tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 89433969) has the molecular formula C27H30ClF3N8O4S and a molecular weight of 655.10 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 89433969
• Molecular Formula: C27H30ClF3N8O4S
• Molecular Weight: 655.10 g/mol
• Exact Mass: 654.18
• IUPAC Name: tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CC(NC(=O)c1cc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C27H30ClF3N8O4S/c1-14(24-33-11-19(44-24)23(41)38-20-7-16(27(29,30)31)17(28)10-32-20)37-22(40)18-8-21(36-13-35-18)39-6-5-15(12-39)9-34-25(42)43-26(2,3)4/h7-8,10-11,13-15H,5-6,9,12H2,1-4H3,(H,34,42)(H,37,40)(H,32,38,41)/t14?,15-/m0/s1
• InChIKey: BSWYJBKLBXMBCL-LOACHALJSA-N
• XLogP: 5.09
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.10
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 89433969) is tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CC(NC(=O)c1cc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is BSWYJBKLBXMBCL-LOACHALJSA-N. The full InChI is InChI=1S/C27H30ClF3N8O4S/c1-14(24-33-11-19(44-24)23(41)38-20-7-16(27(29,30)31)17(28)10-32-20)37-22(40)18-8-21(36-13-35-18)39-6-5-15(12-39)9-34-25(42)43-26(2,3)4/h7-8,10-11,13-15H,5-6,9,12H2,1-4H3,(H,34,42)(H,37,40)(H,32,38,41)/t14?,15-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 655.10 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 89433969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).