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

C21H24F2N6OS — CID 58464870

IUPAC5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C[C@@H]1CCCNCC1
InChIInChI=1S/C21H24F2N6OS/c1-29-16(10-12-4-3-8-25-9-7-12)15(11-26-29)27-20(30)18-19(24)31-21(28-18)17-13(22)5-2-6-14(17)23/h2,5-6,11-12,25H,3-4,7-10,24H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyNPXPTVQTIKGDRN-GFCCVEGCSA-N
MW446.53 g/mol
LogP3.59
Rot. Bonds5

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

5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 58464870) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID58464870
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C[C@@H]1CCCNCC1
InChIInChI=1S/C21H24F2N6OS/c1-29-16(10-12-4-3-8-25-9-7-12)15(11-26-29)27-20(30)18-19(24)31-21(28-18)17-13(22)5-2-6-14(17)23/h2,5-6,11-12,25H,3-4,7-10,24H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyNPXPTVQTIKGDRN-GFCCVEGCSA-N
XLogP3.59
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 123850623
5-amino-2-(2,6-difluorophenyl)-N-[4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-1,3-thiazole-4-carboxamide;ethane
CID 145420311
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539404
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S)-3-fluoropyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464735
5-amino-N-[5-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76794440
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 144595114
5-amino-2-(2,6-difluorophenyl)-N-[5-(1-methoxycycloheptyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 123742933
5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539716

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 58464870) is 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C[C@@H]1CCCNCC1.
What is the InChIKey of 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NPXPTVQTIKGDRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-29-16(10-12-4-3-8-25-9-7-12)15(11-26-29)27-20(30)18-19(24)31-21(28-18)17-13(22)5-2-6-14(17)23/h2,5-6,11-12,25H,3-4,7-10,24H2,1H3,(H,27,30)/t12-/m1/s1.
What are the key properties of 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58464870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).