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

C19H24FN7O2S — CID 73437704

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cnn1C
InChIInChI=1S/C19H24FN7O2S/c1-10-11(6-22-26(10)2)19-25-15(9-30-19)18(28)24-14-7-23-27(3)17(14)16-5-4-13(21)12(20)8-29-16/h6-7,9,12-13,16H,4-5,8,21H2,1-3H3,(H,24,28)/t12-,13-,16+/m1/s1
InChIKeyTZJKZFMKFJXNHB-IOASZLSFSA-N
MW433.51 g/mol
LogP2.35
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 73437704) has the molecular formula C19H24FN7O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID73437704
Molecular FormulaC19H24FN7O2S
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cnn1C
InChIInChI=1S/C19H24FN7O2S/c1-10-11(6-22-26(10)2)19-25-15(9-30-19)18(28)24-14-7-23-27(3)17(14)16-5-4-13(21)12(20)8-29-16/h6-7,9,12-13,16H,4-5,8,21H2,1-3H3,(H,24,28)/t12-,13-,16+/m1/s1
InChIKeyTZJKZFMKFJXNHB-IOASZLSFSA-N
XLogP2.35
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 73437704) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cc1c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cnn1C.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is TZJKZFMKFJXNHB-IOASZLSFSA-N. The full InChI is InChI=1S/C19H24FN7O2S/c1-10-11(6-22-26(10)2)19-25-15(9-30-19)18(28)24-14-7-23-27(3)17(14)16-5-4-13(21)12(20)8-29-16/h6-7,9,12-13,16H,4-5,8,21H2,1-3H3,(H,24,28)/t12-,13-,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.35, 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-(1,5-dimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).