6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide

C23H28FN5O4 — CID 90155140

IUPAC6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncoc3c2)cc1N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C23H28FN5O4/c1-23(2,32)20(24)11-26-22(31)14-10-25-21(9-17(14)29-15-4-3-5-18(15)30)28-13-6-7-16-19(8-13)33-12-27-16/h6-10,12,15,18,20,30,32H,3-5,11H2,1-2H3,(H,26,31)(H2,25,28,29)/t15-,18-,20-/m1/s1
InChIKeyDDWBFFILXSAASA-XFQXTVEOSA-N
MW457.51 g/mol
LogP3.13
Rot. Bonds8

About 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide

6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 90155140) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
PubChem CID90155140
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncoc3c2)cc1N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C23H28FN5O4/c1-23(2,32)20(24)11-26-22(31)14-10-25-21(9-17(14)29-15-4-3-5-18(15)30)28-13-6-7-16-19(8-13)33-12-27-16/h6-10,12,15,18,20,30,32H,3-5,11H2,1-2H3,(H,26,31)(H2,25,28,29)/t15-,18-,20-/m1/s1
InChIKeyDDWBFFILXSAASA-XFQXTVEOSA-N
XLogP3.13
TPSA132.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (CID 90155140) is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncoc3c2)cc1N[C@@H]1CCC[C@H]1O.
What is the InChIKey of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
The InChIKey is DDWBFFILXSAASA-XFQXTVEOSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-23(2,32)20(24)11-26-22(31)14-10-25-21(9-17(14)29-15-4-3-5-18(15)30)28-13-6-7-16-19(8-13)33-12-27-16/h6-10,12,15,18,20,30,32H,3-5,11H2,1-2H3,(H,26,31)(H2,25,28,29)/t15-,18-,20-/m1/s1.
What are the key properties of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?
6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 90155140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).