1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone

C24H23F2N7O2 — CID 118700890

IUPAC1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN5C(=O)CO)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H23F2N7O2/c1-12(2)33-13(3)28-23-15(25)8-14(9-19(23)33)22-16(26)10-27-24(31-22)30-20-5-4-18-17(29-20)6-7-32(18)21(35)11-34/h4-5,8-10,12,34H,6-7,11H2,1-3H3,(H,27,29,30,31)
InChIKeyHUGJVCRZUAHPDE-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.68
Rot. Bonds5

About 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone

1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118700890) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone
PubChem CID118700890
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN5C(=O)CO)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H23F2N7O2/c1-12(2)33-13(3)28-23-15(25)8-14(9-19(23)33)22-16(26)10-27-24(31-22)30-20-5-4-18-17(29-20)6-7-32(18)21(35)11-34/h4-5,8-10,12,34H,6-7,11H2,1-3H3,(H,27,29,30,31)
InChIKeyHUGJVCRZUAHPDE-UHFFFAOYSA-N
XLogP3.68
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone (CID 118700890) is 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN5C(=O)CO)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is HUGJVCRZUAHPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-12(2)33-13(3)28-23-15(25)8-14(9-19(23)33)22-16(26)10-27-24(31-22)30-20-5-4-18-17(29-20)6-7-32(18)21(35)11-34/h4-5,8-10,12,34H,6-7,11H2,1-3H3,(H,27,29,30,31).
What are the key properties of 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone?
1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 479.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118700890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).