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

C19H20F2N6O2S — CID 73437703

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccncc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C19H20F2N6O2S/c1-27-17(16-3-2-13(22)12(21)8-29-16)14(7-24-27)25-18(28)15-9-30-19(26-15)10-4-5-23-6-11(10)20/h4-7,9,12-13,16H,2-3,8,22H2,1H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyIVBQLFFSEBCIKY-IOASZLSFSA-N
MW434.47 g/mol
LogP2.85
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437703) 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]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID73437703
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccncc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C19H20F2N6O2S/c1-27-17(16-3-2-13(22)12(21)8-29-16)14(7-24-27)25-18(28)15-9-30-19(26-15)10-4-5-23-6-11(10)20/h4-7,9,12-13,16H,2-3,8,22H2,1H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyIVBQLFFSEBCIKY-IOASZLSFSA-N
XLogP2.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-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]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-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-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide (CID 73437703) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-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-(3-fluoro-4-pyridinyl)-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-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ccncc3F)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-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IVBQLFFSEBCIKY-IOASZLSFSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c1-27-17(16-3-2-13(22)12(21)8-29-16)14(7-24-27)25-18(28)15-9-30-19(26-15)10-4-5-23-6-11(10)20/h4-7,9,12-13,16H,2-3,8,22H2,1H3,(H,25,28)/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-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 2.85, 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-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).