1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C25H23FN8O4 — CID 118215500

IUPAC1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C(N)=O)cnc32)cc1Nc1ccc2ncoc2c1
InChIInChI=1S/C25H23FN8O4/c1-25(2,37)20(26)11-30-24(36)16-10-28-21(34-23-14(9-32-34)5-13(8-29-23)22(27)35)7-18(16)33-15-3-4-17-19(6-15)38-12-31-17/h3-10,12,20,37H,11H2,1-2H3,(H2,27,35)(H,28,33)(H,30,36)/t20-/m1/s1
InChIKeyFDOZSXHRUCFSEP-HXUWFJFHSA-N
MW518.51 g/mol
LogP2.64
Rot. Bonds8

About 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide

1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 118215500) has the molecular formula C25H23FN8O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID118215500
Molecular FormulaC25H23FN8O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C(N)=O)cnc32)cc1Nc1ccc2ncoc2c1
InChIInChI=1S/C25H23FN8O4/c1-25(2,37)20(26)11-30-24(36)16-10-28-21(34-23-14(9-32-34)5-13(8-29-23)22(27)35)7-18(16)33-15-3-4-17-19(6-15)38-12-31-17/h3-10,12,20,37H,11H2,1-2H3,(H2,27,35)(H,28,33)(H,30,36)/t20-/m1/s1
InChIKeyFDOZSXHRUCFSEP-HXUWFJFHSA-N
XLogP2.64
TPSA174.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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US9580432, Example 12
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 118215500) is 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C(N)=O)cnc32)cc1Nc1ccc2ncoc2c1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FDOZSXHRUCFSEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23FN8O4/c1-25(2,37)20(26)11-30-24(36)16-10-28-21(34-23-14(9-32-34)5-13(8-29-23)22(27)35)7-18(16)33-15-3-4-17-19(6-15)38-12-31-17/h3-10,12,20,37H,11H2,1-2H3,(H2,27,35)(H,28,33)(H,30,36)/t20-/m1/s1.
What are the key properties of 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-6-ylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 118215500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).