N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide

C22H27FN8O2S — CID 86680125

IUPACN-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C22H27FN8O2S/c1-13(32)29-22(2)7-5-10-31(11-8-22)21-15(12-26-30(21)3)27-19(33)17-18(24)34-20(28-17)16-14(23)6-4-9-25-16/h4,6,9,12H,5,7-8,10-11,24H2,1-3H3,(H,27,33)(H,29,32)
InChIKeyILPLXWIBVVLSGN-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.80
Rot. Bonds5

About N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide

N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 86680125) has the molecular formula C22H27FN8O2S and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID86680125
Molecular FormulaC22H27FN8O2S
Molecular Weight486.58 g/mol
Exact Mass486.20
IUPAC NameN-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)NC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C22H27FN8O2S/c1-13(32)29-22(2)7-5-10-31(11-8-22)21-15(12-26-30(21)3)27-19(33)17-18(24)34-20(28-17)16-14(23)6-4-9-25-16/h4,6,9,12H,5,7-8,10-11,24H2,1-3H3,(H,27,33)(H,29,32)
InChIKeyILPLXWIBVVLSGN-UHFFFAOYSA-N
XLogP2.80
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
(S)-5-amino-N-(5-(3-aminopiperidin-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 53482276

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 86680125) is N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is CC(=O)NC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1.
What is the InChIKey of N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ILPLXWIBVVLSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2S/c1-13(32)29-22(2)7-5-10-31(11-8-22)21-15(12-26-30(21)3)27-19(33)17-18(24)34-20(28-17)16-14(23)6-4-9-25-16/h4,6,9,12H,5,7-8,10-11,24H2,1-3H3,(H,27,33)(H,29,32).
What are the key properties of N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetamido-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86680125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).