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

C21H22FN7O2S — CID 122422597

IUPACN-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CCC(N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,26,30)/t13-,14?,18+/m1/s1
InChIKeyQJRGGSFIPFUYKN-RFQFSVLTSA-N
MW455.52 g/mol
LogP2.98
Rot. Bonds4

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

N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 122422597) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide
PubChem CID122422597
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC NameN-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CCC(N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,26,30)/t13-,14?,18+/m1/s1
InChIKeyQJRGGSFIPFUYKN-RFQFSVLTSA-N
XLogP2.98
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide (CID 122422597) is N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CCC(N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is QJRGGSFIPFUYKN-RFQFSVLTSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)15(9-24-28)26-20(30)16-11-32-21(27-16)29-17-5-3-2-4-12(17)8-25-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,26,30)/t13-,14?,18+/m1/s1.
What are the key properties of N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122422597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).