1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone

C30H34F2N8O2 — CID 146327231

IUPAC1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C30H34F2N8O2/c1-18(2)40-19(3)35-28-23(31)11-22(12-25(28)40)27-24(32)14-34-29(37-27)36-26-6-5-21(13-33-26)15-38-9-10-42-30(16-38)7-8-39(17-30)20(4)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyNGKFHAZAKVHEMZ-PMERELPUSA-N
MW576.65 g/mol
LogP4.62
Rot. Bonds6

About 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone

1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 146327231) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID146327231
Molecular FormulaC30H34F2N8O2
Molecular Weight576.65 g/mol
Exact Mass576.28
IUPAC Name1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C30H34F2N8O2/c1-18(2)40-19(3)35-28-23(31)11-22(12-25(28)40)27-24(32)14-34-29(37-27)36-26-6-5-21(13-33-26)15-38-9-10-42-30(16-38)7-8-39(17-30)20(4)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyNGKFHAZAKVHEMZ-PMERELPUSA-N
XLogP4.62
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone (CID 146327231) is 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.
What is the InChIKey of 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is NGKFHAZAKVHEMZ-PMERELPUSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-18(2)40-19(3)35-28-23(31)11-22(12-25(28)40)27-24(32)14-34-29(37-27)36-26-6-5-21(13-33-26)15-38-9-10-42-30(16-38)7-8-39(17-30)20(4)41/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1.
What are the key properties of 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 576.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 146327231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).