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

C20H21F3N6O2S — CID 73437983

IUPAC5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](N)[C@@H](F)CCO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-7-12(24)9(21)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-10(22)3-2-4-11(15)23/h2-4,8-9,12,14H,5-7,24-25H2,1H3,(H,27,30)/t9-,12+,14-/m0/s1
InChIKeyHSTABKBTSDIQRU-BHYNMZESSA-N
MW466.49 g/mol
LogP3.17
Rot. Bonds4

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

5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437983) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73437983
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](N)[C@@H](F)CCO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-7-12(24)9(21)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-10(22)3-2-4-11(15)23/h2-4,8-9,12,14H,5-7,24-25H2,1H3,(H,27,30)/t9-,12+,14-/m0/s1
InChIKeyHSTABKBTSDIQRU-BHYNMZESSA-N
XLogP3.17
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 73437983) is 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](N)[C@@H](F)CCO1.
What is the InChIKey of 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HSTABKBTSDIQRU-BHYNMZESSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-29-17(14-7-12(24)9(21)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-10(22)3-2-4-11(15)23/h2-4,8-9,12,14H,5-7,24-25H2,1H3,(H,27,30)/t9-,12+,14-/m0/s1.
What are the key properties of 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).