5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C22H24F5N7OS — CID 155520986

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1
InChIInChI=1S/C22H24F5N7OS/c1-33-21(34-8-3-4-12(7-9-34)29-11-22(25,26)27)15(10-30-33)31-19(35)17-18(28)36-20(32-17)16-13(23)5-2-6-14(16)24/h2,5-6,10,12,29H,3-4,7-9,11,28H2,1H3,(H,31,35)/t12-/m0/s1
InChIKeyQHOGQRUUXZIZIW-LBPRGKRZSA-N
MW529.54 g/mol
LogP4.17
Rot. Bonds6

About 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155520986) has the molecular formula C22H24F5N7OS and a molecular weight of 529.54 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID155520986
Molecular FormulaC22H24F5N7OS
Molecular Weight529.54 g/mol
Exact Mass529.17
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1
InChIInChI=1S/C22H24F5N7OS/c1-33-21(34-8-3-4-12(7-9-34)29-11-22(25,26)27)15(10-30-33)31-19(35)17-18(28)36-20(32-17)16-13(23)5-2-6-14(16)24/h2,5-6,10,12,29H,3-4,7-9,11,28H2,1H3,(H,31,35)/t12-/m0/s1
InChIKeyQHOGQRUUXZIZIW-LBPRGKRZSA-N
XLogP4.17
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-5-amino-N-(5-(4-aminoazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 53482602
Gdc-0339
CID 73603034
(S)-5-amino-N-(5-(3-aminopiperidin-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
CID 53482332
N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482665
5-amino-N-[5-(1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482785
5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 53482960
5-amino-N-[5-(4-amino-3-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 58464982
CID 71539661
CID 71539661
5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983184
5-amino-N-[5-[(5R)-5-amino-3,3-difluoro-5-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983298
5-amino-N-(5-(5-amino-3-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 78103829
5-amino-N-[5-(4-amino-5-fluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123616291

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 155520986) is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QHOGQRUUXZIZIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24F5N7OS/c1-33-21(34-8-3-4-12(7-9-34)29-11-22(25,26)27)15(10-30-33)31-19(35)17-18(28)36-20(32-17)16-13(23)5-2-6-14(16)24/h2,5-6,10,12,29H,3-4,7-9,11,28H2,1H3,(H,31,35)/t12-/m0/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(4S)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155520986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).