tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C32H38F2N8O2 — CID 118220917

IUPACtert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]65)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O2/c1-18(2)42-19(3)38-29-24(33)9-22(10-26(29)42)23-11-28(35-14-25(23)34)39-30-36-12-20(13-37-30)15-41-16-21-7-8-40(17-27(21)41)31(43)44-32(4,5)6/h9-14,18,21,27H,7-8,15-17H2,1-6H3,(H,35,36,37,39)/t21-,27-/m0/s1
InChIKeyYVDPTFXYMCHRSW-IDISGSTGSA-N
MW604.71 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 118220917) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID118220917
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Nametert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]65)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O2/c1-18(2)42-19(3)38-29-24(33)9-22(10-26(29)42)23-11-28(35-14-25(23)34)39-30-36-12-20(13-37-30)15-41-16-21-7-8-40(17-27(21)41)31(43)44-32(4,5)6/h9-14,18,21,27H,7-8,15-17H2,1-6H3,(H,35,36,37,39)/t21-,27-/m0/s1
InChIKeyYVDPTFXYMCHRSW-IDISGSTGSA-N
XLogP6.24
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 118220917) is tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]65)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is YVDPTFXYMCHRSW-IDISGSTGSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-18(2)42-19(3)38-29-24(33)9-22(10-26(29)42)23-11-28(35-14-25(23)34)39-30-36-12-20(13-37-30)15-41-16-21-7-8-40(17-27(21)41)31(43)44-32(4,5)6/h9-14,18,21,27H,7-8,15-17H2,1-6H3,(H,35,36,37,39)/t21-,27-/m0/s1.
What are the key properties of tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 118220917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).