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

C21H22F3N5O2S — CID 86713939

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3C(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22F3N5O2S/c1-29-18(17-7-6-14(25)13(22)9-31-17)15(8-26-29)27-20(30)16-10-32-21(28-16)12-5-3-2-4-11(12)19(23)24/h2-5,8,10,13-14,17,19H,6-7,9,25H2,1H3,(H,27,30)/t13-,14-,17+/m1/s1
InChIKeyXQALSUCDPQNEGY-CPUCHLNUSA-N
MW465.50 g/mol
LogP4.25
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 86713939) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID86713939
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3ccccc3C(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22F3N5O2S/c1-29-18(17-7-6-14(25)13(22)9-31-17)15(8-26-29)27-20(30)16-10-32-21(28-16)12-5-3-2-4-11(12)19(23)24/h2-5,8,10,13-14,17,19H,6-7,9,25H2,1H3,(H,27,30)/t13-,14-,17+/m1/s1
InChIKeyXQALSUCDPQNEGY-CPUCHLNUSA-N
XLogP4.25
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-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-[2-(difluoromethyl)phenyl]-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-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 86713939) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-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-[2-(difluoromethyl)phenyl]-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-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ccccc3C(F)F)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-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XQALSUCDPQNEGY-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-29-18(17-7-6-14(25)13(22)9-31-17)15(8-26-29)27-20(30)16-10-32-21(28-16)12-5-3-2-4-11(12)19(23)24/h2-5,8,10,13-14,17,19H,6-7,9,25H2,1H3,(H,27,30)/t13-,14-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 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]-1-methylpyrazol-4-yl]-2-[2-(difluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).