methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen

C31H38F2N8O3 — CID 153398790

IUPACmethyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen
SMILESCOC(=O)N1CCC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.[H][H]
InChIInChI=1S/C31H36F2N8O3.H2/c1-19(2)41-20(3)36-28-23(32)12-22(13-25(28)41)27-24(33)15-35-29(38-27)37-26-7-6-21(14-34-26)16-39-10-11-44-31(17-39)8-5-9-40(18-31)30(42)43-4;/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,34,35,37,38);1H/t31-;/m0./s1
InChIKeyCVSFJWGORHMWKL-YNMZEGNTSA-N
MW608.69 g/mol
LogP5.48
Rot. Bonds6

About methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen

methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen (PubChem CID 153398790) has the molecular formula C31H38F2N8O3 and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen
PubChem CID153398790
Molecular FormulaC31H38F2N8O3
Molecular Weight608.69 g/mol
Exact Mass608.30
IUPAC Namemethyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen
SMILESCOC(=O)N1CCC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.[H][H]
InChIInChI=1S/C31H36F2N8O3.H2/c1-19(2)41-20(3)36-28-23(32)12-22(13-25(28)41)27-24(33)15-35-29(38-27)37-26-7-6-21(14-34-26)16-39-10-11-44-31(17-39)8-5-9-40(18-31)30(42)43-4;/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,34,35,37,38);1H/t31-;/m0./s1
InChIKeyCVSFJWGORHMWKL-YNMZEGNTSA-N
XLogP5.48
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen?
The IUPAC name of methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen (CID 153398790) is methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen?
The canonical SMILES for methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen is COC(=O)N1CCC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.[H][H].
What is the InChIKey of methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen?
The InChIKey is CVSFJWGORHMWKL-YNMZEGNTSA-N. The full InChI is InChI=1S/C31H36F2N8O3.H2/c1-19(2)41-20(3)36-28-23(32)12-22(13-25(28)41)27-24(33)15-35-29(38-27)37-26-7-6-21(14-34-26)16-39-10-11-44-31(17-39)8-5-9-40(18-31)30(42)43-4;/h6-7,12-15,19H,5,8-11,16-18H2,1-4H3,(H,34,35,37,38);1H/t31-;/m0./s1.
What are the key properties of methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen?
methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen has a molecular weight of 608.69 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate;molecular hydrogen is sourced from PubChem (CID 153398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).