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

C22H28FN5O3 — CID 90155082

IUPAC6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(O)C(C)C
InChIInChI=1S/C22H28FN5O3/c1-12(2)21(29)16(23)10-25-22(30)15-9-24-20(8-18(15)27-13(3)4)28-14-5-6-17-19(7-14)31-11-26-17/h5-9,11-13,16,21,29H,10H2,1-4H3,(H,25,30)(H2,24,27,28)/t16-,21?/m1/s1
InChIKeyTWCWWKFUYFUDBW-UJONTBEJSA-N
MW429.50 g/mol
LogP3.87
Rot. Bonds9

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

6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90155082) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90155082
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(O)C(C)C
InChIInChI=1S/C22H28FN5O3/c1-12(2)21(29)16(23)10-25-22(30)15-9-24-20(8-18(15)27-13(3)4)28-14-5-6-17-19(7-14)31-11-26-17/h5-9,11-13,16,21,29H,10H2,1-4H3,(H,25,30)(H2,24,27,28)/t16-,21?/m1/s1
InChIKeyTWCWWKFUYFUDBW-UJONTBEJSA-N
XLogP3.87
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.87
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-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90155082) is 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-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-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncoc3c2)ncc1C(=O)NC[C@@H](F)C(O)C(C)C.
What is the InChIKey of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is TWCWWKFUYFUDBW-UJONTBEJSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-12(2)21(29)16(23)10-25-22(30)15-9-24-20(8-18(15)27-13(3)4)28-14-5-6-17-19(7-14)31-11-26-17/h5-9,11-13,16,21,29H,10H2,1-4H3,(H,25,30)(H2,24,27,28)/t16-,21?/m1/s1.
What are the key properties of 6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(1,3-benzoxazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.87, 9 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-4-methylpentyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).