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

C20H21F4N7OS — CID 155521436

IUPAC5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1
InChIInChI=1S/C20H21F4N7OS/c1-30-19(31-7-5-13(25)20(23,24)6-8-31)12(9-27-30)28-17(32)15-16(26)33-18(29-15)14-10(21)3-2-4-11(14)22/h2-4,9,13H,5-8,25-26H2,1H3,(H,28,32)/t13-/m1/s1
InChIKeyANVXBYYJLUQIHR-CYBMUJFWSA-N
MW483.50 g/mol
LogP3.22
Rot. Bonds4

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

5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155521436) has the molecular formula C20H21F4N7OS and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID155521436
Molecular FormulaC20H21F4N7OS
Molecular Weight483.50 g/mol
Exact Mass483.15
IUPAC Name5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1
InChIInChI=1S/C20H21F4N7OS/c1-30-19(31-7-5-13(25)20(23,24)6-8-31)12(9-27-30)28-17(32)15-16(26)33-18(29-15)14-10(21)3-2-4-11(14)22/h2-4,9,13H,5-8,25-26H2,1H3,(H,28,32)/t13-/m1/s1
InChIKeyANVXBYYJLUQIHR-CYBMUJFWSA-N
XLogP3.22
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.22
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-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 155521436) is 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1.
What is the InChIKey of 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ANVXBYYJLUQIHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F4N7OS/c1-30-19(31-7-5-13(25)20(23,24)6-8-31)12(9-27-30)28-17(32)15-16(26)33-18(29-15)14-10(21)3-2-4-11(14)22/h2-4,9,13H,5-8,25-26H2,1H3,(H,28,32)/t13-/m1/s1.
What are the key properties of 5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 3.22, 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-[(5R)-5-amino-4,4-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155521436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).