1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone

C31H34F4N8O2 — CID 146327240

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CC(F)(F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H34F4N8O2/c1-18(2)43-19(3)38-28-22(32)9-21(10-24(28)43)27-23(33)13-37-29(40-27)39-25-6-5-20(12-36-25)14-41-7-8-45-30(4,15-41)11-26(44)42-16-31(34,35)17-42/h5-6,9-10,12-13,18H,7-8,11,14-17H2,1-4H3,(H,36,37,39,40)/t30-/m1/s1
InChIKeyWZIALYBQRVARCC-SSEXGKCCSA-N
MW626.66 g/mol
LogP5.26
Rot. Bonds8

About 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone

1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone (PubChem CID 146327240) has the molecular formula C31H34F4N8O2 and a molecular weight of 626.66 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
PubChem CID146327240
Molecular FormulaC31H34F4N8O2
Molecular Weight626.66 g/mol
Exact Mass626.27
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CC(F)(F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H34F4N8O2/c1-18(2)43-19(3)38-28-22(32)9-21(10-24(28)43)27-23(33)13-37-29(40-27)39-25-6-5-20(12-36-25)14-41-7-8-45-30(4,15-41)11-26(44)42-16-31(34,35)17-42/h5-6,9-10,12-13,18H,7-8,11,14-17H2,1-4H3,(H,36,37,39,40)/t30-/m1/s1
InChIKeyWZIALYBQRVARCC-SSEXGKCCSA-N
XLogP5.26
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone (CID 146327240) is 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CC(F)(F)C6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The InChIKey is WZIALYBQRVARCC-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H34F4N8O2/c1-18(2)43-19(3)38-28-22(32)9-21(10-24(28)43)27-23(33)13-37-29(40-27)39-25-6-5-20(12-36-25)14-41-7-8-45-30(4,15-41)11-26(44)42-16-31(34,35)17-42/h5-6,9-10,12-13,18H,7-8,11,14-17H2,1-4H3,(H,36,37,39,40)/t30-/m1/s1.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone has a molecular weight of 626.66 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone is sourced from PubChem (CID 146327240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).