tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate

C30H32F2N8O2 — CID 68687045

IUPACtert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H32F2N8O2/c1-18(19-7-5-8-21(13-19)37-22-10-12-39(17-22)29(41)42-30(2,3)4)36-28-35-15-20(14-33)25(38-28)24-16-34-27-23(26(31)32)9-6-11-40(24)27/h5-9,11,13,15-16,18,22,26,37H,10,12,17H2,1-4H3,(H,35,36,38)/t18-,22?/m0/s1
InChIKeyQIIUUGLJTAYVSU-HXBUSHRASA-N
MW574.64 g/mol
LogP6.19
Rot. Bonds7

About tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate (PubChem CID 68687045) has the molecular formula C30H32F2N8O2 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate
PubChem CID68687045
Molecular FormulaC30H32F2N8O2
Molecular Weight574.64 g/mol
Exact Mass574.26
IUPAC Nametert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H32F2N8O2/c1-18(19-7-5-8-21(13-19)37-22-10-12-39(17-22)29(41)42-30(2,3)4)36-28-35-15-20(14-33)25(38-28)24-16-34-27-23(26(31)32)9-6-11-40(24)27/h5-9,11,13,15-16,18,22,26,37H,10,12,17H2,1-4H3,(H,35,36,38)/t18-,22?/m0/s1
InChIKeyQIIUUGLJTAYVSU-HXBUSHRASA-N
XLogP6.19
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate (CID 68687045) is tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate?
The InChIKey is QIIUUGLJTAYVSU-HXBUSHRASA-N. The full InChI is InChI=1S/C30H32F2N8O2/c1-18(19-7-5-8-21(13-19)37-22-10-12-39(17-22)29(41)42-30(2,3)4)36-28-35-15-20(14-33)25(38-28)24-16-34-27-23(26(31)32)9-6-11-40(24)27/h5-9,11,13,15-16,18,22,26,37H,10,12,17H2,1-4H3,(H,35,36,38)/t18-,22?/m0/s1.
What are the key properties of tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68687045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).