tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C28H33ClF2N6O3 — CID 129279201

About tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 129279201) has the molecular formula C28H33ClF2N6O3 and a molecular weight of 575.06 g/mol. Its IUPAC name is tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
• PubChem CID: 129279201
• Molecular Formula: C28H33ClF2N6O3
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.23
• IUPAC Name: tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NC1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
• InChI: InChI=1S/C28H33ClF2N6O3/c1-27(2,3)40-26(39)37-15-28(30,31)12-22(37)24(38)34-16-7-6-8-17(11-16)35-25-33-14-20(29)23(36-25)19-13-32-21-10-5-4-9-18(19)21/h4-5,9-10,13-14,16-17,22,32H,6-8,11-12,15H2,1-3H3,(H,34,38)(H,33,35,36)/t16?,17-,22?/m1/s1
• InChIKey: GHYUBFUNCQDVIB-PSCUFVCCSA-N
• XLogP: 5.76
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 129279201) is tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NC1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.

What is the InChIKey of tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?

The InChIKey is GHYUBFUNCQDVIB-PSCUFVCCSA-N. The full InChI is InChI=1S/C28H33ClF2N6O3/c1-27(2,3)40-26(39)37-15-28(30,31)12-22(37)24(38)34-16-7-6-8-17(11-16)35-25-33-14-20(29)23(36-25)19-13-32-21-10-5-4-9-18(19)21/h4-5,9-10,13-14,16-17,22,32H,6-8,11-12,15H2,1-3H3,(H,34,38)(H,33,35,36)/t16?,17-,22?/m1/s1.

What are the key properties of tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?

tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 575.06 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 129279201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).