tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate

C31H36F2N8O2 — CID 129102888

IUPACtert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C31H36F2N8O2/c1-30(2,3)43-29(42)36-19-9-12-40(13-10-19)20-6-7-24(34-16-20)37-28-35-17-22(33)26(39-28)18-14-21(32)27-23(15-18)41-25(38-27)8-11-31(41,4)5/h6-7,14-17,19H,8-13H2,1-5H3,(H,36,42)(H,34,35,37,39)
InChIKeyDBZHOLWWZOBRAI-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 129102888) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID129102888
Molecular FormulaC31H36F2N8O2
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Nametert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C31H36F2N8O2/c1-30(2,3)43-29(42)36-19-9-12-40(13-10-19)20-6-7-24(34-16-20)37-28-35-17-22(33)26(39-28)18-14-21(32)27-23(15-18)41-25(38-27)8-11-31(41,4)5/h6-7,14-17,19H,8-13H2,1-5H3,(H,36,42)(H,34,35,37,39)
InChIKeyDBZHOLWWZOBRAI-UHFFFAOYSA-N
XLogP6.08
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate (CID 129102888) is tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is DBZHOLWWZOBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-30(2,3)43-29(42)36-19-9-12-40(13-10-19)20-6-7-24(34-16-20)37-28-35-17-22(33)26(39-28)18-14-21(32)27-23(15-18)41-25(38-27)8-11-31(41,4)5/h6-7,14-17,19H,8-13H2,1-5H3,(H,36,42)(H,34,35,37,39).
What are the key properties of tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 590.68 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 129102888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).