5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

C20H22F2N6O2S — CID 73437808

IUPAC5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H22F2N6O2S/c1-28-17(15-7-6-13(23)12(22)9-30-15)14(8-25-28)26-19(29)16-18(24)31-20(27-16)10-4-2-3-5-11(10)21/h2-5,8,12-13,15H,6-7,9,23-24H2,1H3,(H,26,29)/t12-,13+,15-/m0/s1
InChIKeyFXQXRXUKLGCVRL-GUTXKFCHSA-N
MW448.50 g/mol
LogP3.03
Rot. Bonds4

About 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437808) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73437808
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H22F2N6O2S/c1-28-17(15-7-6-13(23)12(22)9-30-15)14(8-25-28)26-19(29)16-18(24)31-20(27-16)10-4-2-3-5-11(10)21/h2-5,8,12-13,15H,6-7,9,23-24H2,1H3,(H,26,29)/t12-,13+,15-/m0/s1
InChIKeyFXQXRXUKLGCVRL-GUTXKFCHSA-N
XLogP3.03
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 73437808) is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1.
What is the InChIKey of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FXQXRXUKLGCVRL-GUTXKFCHSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c1-28-17(15-7-6-13(23)12(22)9-30-15)14(8-25-28)26-19(29)16-18(24)31-20(27-16)10-4-2-3-5-11(10)21/h2-5,8,12-13,15H,6-7,9,23-24H2,1H3,(H,26,29)/t12-,13+,15-/m0/s1.
What are the key properties of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).