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

C21H22FN7O2S — CID 90072364

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17H,6-7,9,23H2,1H3,(H,25,30)(H,27,28)/t12-,13-,17+/m1/s1
InChIKeyNCBXLBGOZLWVNQ-XNJGSVPQSA-N
MW455.52 g/mol
LogP3.19
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90072364) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID90072364
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17H,6-7,9,23H2,1H3,(H,25,30)(H,27,28)/t12-,13-,17+/m1/s1
InChIKeyNCBXLBGOZLWVNQ-XNJGSVPQSA-N
XLogP3.19
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide (CID 90072364) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3n[nH]c4ccccc34)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is NCBXLBGOZLWVNQ-XNJGSVPQSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-29-19(17-7-6-13(23)12(22)9-31-17)15(8-24-29)25-20(30)16-10-32-21(26-16)18-11-4-2-3-5-14(11)27-28-18/h2-5,8,10,12-13,17H,6-7,9,23H2,1H3,(H,25,30)(H,27,28)/t12-,13-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-indazol-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).