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

C22H29FN8OS — CID 152632768

IUPAC5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCCNC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C22H29FN8OS/c1-4-26-22(2)8-6-11-31(12-9-22)21-15(13-27-30(21)3)28-19(32)17-18(24)33-20(29-17)16-14(23)7-5-10-25-16/h5,7,10,13,26H,4,6,8-9,11-12,24H2,1-3H3,(H,28,32)
InChIKeyZDWNWMZXVYMLLH-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.27
Rot. Bonds6

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

5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 152632768) has the molecular formula C22H29FN8OS and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID152632768
Molecular FormulaC22H29FN8OS
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCCNC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C22H29FN8OS/c1-4-26-22(2)8-6-11-31(12-9-22)21-15(13-27-30(21)3)28-19(32)17-18(24)33-20(29-17)16-14(23)7-5-10-25-16/h5,7,10,13,26H,4,6,8-9,11-12,24H2,1-3H3,(H,28,32)
InChIKeyZDWNWMZXVYMLLH-UHFFFAOYSA-N
XLogP3.27
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 152632768) is 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is CCNC1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1.
What is the InChIKey of 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZDWNWMZXVYMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8OS/c1-4-26-22(2)8-6-11-31(12-9-22)21-15(13-27-30(21)3)28-19(32)17-18(24)33-20(29-17)16-14(23)7-5-10-25-16/h5,7,10,13,26H,4,6,8-9,11-12,24H2,1-3H3,(H,28,32).
What are the key properties of 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 152632768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).