N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide

C19H20F2N6O2S — CID 118269977

IUPACN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cncc(F)c3)n2)OC[C@H]1F
InChIInChI=1S/C19H20F2N6O2S/c20-11-3-10(5-23-6-11)19-26-17(9-30-19)18(28)25-16-7-24-27-15(16)4-12-1-2-14(22)13(21)8-29-12/h3,5-7,9,12-14H,1-2,4,8,22H2,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1
InChIKeyXQHZOMJVEGKCGY-BFHYXJOUSA-N
MW434.47 g/mol
LogP2.71
Rot. Bonds5

About N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 118269977) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID118269977
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cncc(F)c3)n2)OC[C@H]1F
InChIInChI=1S/C19H20F2N6O2S/c20-11-3-10(5-23-6-11)19-26-17(9-30-19)18(28)25-16-7-24-27-15(16)4-12-1-2-14(22)13(21)8-29-12/h3,5-7,9,12-14H,1-2,4,8,22H2,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1
InChIKeyXQHZOMJVEGKCGY-BFHYXJOUSA-N
XLogP2.71
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-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]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 118269977) is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is N[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cncc(F)c3)n2)OC[C@H]1F.
What is the InChIKey of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XQHZOMJVEGKCGY-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c20-11-3-10(5-23-6-11)19-26-17(9-30-19)18(28)25-16-7-24-27-15(16)4-12-1-2-14(22)13(21)8-29-12/h3,5-7,9,12-14H,1-2,4,8,22H2,(H,24,27)(H,25,28)/t12-,13+,14+/m0/s1.
What are the key properties of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118269977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).