N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H26FN5O3S — CID 90155412

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3[nH]c(=O)sc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26FN5O3S/c1-11(2)25-15-8-18(26-12-5-6-14-16(7-12)31-20(29)27-14)23-9-13(15)19(28)24-10-17(22)21(3,4)30/h5-9,11,17,30H,10H2,1-4H3,(H,24,28)(H,27,29)(H2,23,25,26)/t17-/m1/s1
InChIKeyNKCAIKINMNVXNV-QGZVFWFLSA-N
MW447.54 g/mol
LogP3.39
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90155412) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID90155412
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3[nH]c(=O)sc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26FN5O3S/c1-11(2)25-15-8-18(26-12-5-6-14-16(7-12)31-20(29)27-14)23-9-13(15)19(28)24-10-17(22)21(3,4)30/h5-9,11,17,30H,10H2,1-4H3,(H,24,28)(H,27,29)(H2,23,25,26)/t17-/m1/s1
InChIKeyNKCAIKINMNVXNV-QGZVFWFLSA-N
XLogP3.39
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90155412) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3[nH]c(=O)sc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is NKCAIKINMNVXNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-11(2)25-15-8-18(26-12-5-6-14-16(7-12)31-20(29)27-14)23-9-13(15)19(28)24-10-17(22)21(3,4)30/h5-9,11,17,30H,10H2,1-4H3,(H,24,28)(H,27,29)(H2,23,25,26)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).