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

C19H21FN6O2S — CID 90072329

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccnc3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C19H21FN6O2S/c1-26-17(16-5-4-13(21)12(20)9-28-16)14(8-23-26)24-18(27)15-10-29-19(25-15)11-3-2-6-22-7-11/h2-3,6-8,10,12-13,16H,4-5,9,21H2,1H3,(H,24,27)/t12-,13-,16+/m1/s1
InChIKeyLFFHWSBEWVYLIO-IOASZLSFSA-N
MW416.48 g/mol
LogP2.71
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 90072329) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-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-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID90072329
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3cccnc3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C19H21FN6O2S/c1-26-17(16-5-4-13(21)12(20)9-28-16)14(8-23-26)24-18(27)15-10-29-19(25-15)11-3-2-6-22-7-11/h2-3,6-8,10,12-13,16H,4-5,9,21H2,1H3,(H,24,27)/t12-,13-,16+/m1/s1
InChIKeyLFFHWSBEWVYLIO-IOASZLSFSA-N
XLogP2.71
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-pyridin-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-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 90072329) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-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-pyridin-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-pyridin-3-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3cccnc3)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-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LFFHWSBEWVYLIO-IOASZLSFSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-26-17(16-5-4-13(21)12(20)9-28-16)14(8-23-26)24-18(27)15-10-29-19(25-15)11-3-2-6-22-7-11/h2-3,6-8,10,12-13,16H,4-5,9,21H2,1H3,(H,24,27)/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-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 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-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).