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

C21H26FN5O3 — CID 90155407

IUPAC6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26FN5O3/c1-12(2)26-16-8-19(27-13-5-6-15-17(7-13)30-11-25-15)23-9-14(16)20(28)24-10-18(22)21(3,4)29/h5-9,11-12,18,29H,10H2,1-4H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1
InChIKeyUGABQXZOWQLLKV-GOSISDBHSA-N
MW415.47 g/mol
LogP3.63
Rot. Bonds8

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

6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90155407) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90155407
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26FN5O3/c1-12(2)26-16-8-19(27-13-5-6-15-17(7-13)30-11-25-15)23-9-14(16)20(28)24-10-18(22)21(3,4)29/h5-9,11-12,18,29H,10H2,1-4H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1
InChIKeyUGABQXZOWQLLKV-GOSISDBHSA-N
XLogP3.63
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90155407) is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is UGABQXZOWQLLKV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-12(2)26-16-8-19(27-13-5-6-15-17(7-13)30-11-25-15)23-9-14(16)20(28)24-10-18(22)21(3,4)29/h5-9,11-12,18,29H,10H2,1-4H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1.
What are the key properties of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).