N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide

C21H26FN7O2S — CID 90072474

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H26FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h8-9,11,13-14,18H,2-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1
InChIKeyWKJBVPCNHMSLEO-LBTNJELSSA-N
MW459.55 g/mol
LogP2.71
Rot. Bonds4

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90072474) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-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-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID90072474
Molecular FormulaC21H26FN7O2S
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H26FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h8-9,11,13-14,18H,2-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1
InChIKeyWKJBVPCNHMSLEO-LBTNJELSSA-N
XLogP2.71
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-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-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-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-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide (CID 90072474) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-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-(4,5,6,7-tetrahydroindazol-2-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-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)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-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is WKJBVPCNHMSLEO-LBTNJELSSA-N. The full InChI is InChI=1S/C21H26FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h8-9,11,13-14,18H,2-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).