5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C20H25FN8OS — CID 74983250

IUPAC5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)c1
InChIInChI=1S/C20H25FN8OS/c1-11-8-13(16(21)24-9-11)19-27-15(17(23)31-19)18(30)26-14-10-25-28(2)20(14)29-6-3-4-12(22)5-7-29/h8-10,12H,3-7,22-23H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyVKFBFJZICVZDDP-LBPRGKRZSA-N
MW444.54 g/mol
LogP2.54
Rot. Bonds4

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

5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983250) has the molecular formula C20H25FN8OS and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID74983250
Molecular FormulaC20H25FN8OS
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)c1
InChIInChI=1S/C20H25FN8OS/c1-11-8-13(16(21)24-9-11)19-27-15(17(23)31-19)18(30)26-14-10-25-28(2)20(14)29-6-3-4-12(22)5-7-29/h8-10,12H,3-7,22-23H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyVKFBFJZICVZDDP-LBPRGKRZSA-N
XLogP2.54
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 74983250) is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cnc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@H](N)CC3)c(N)s2)c1.
What is the InChIKey of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VKFBFJZICVZDDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25FN8OS/c1-11-8-13(16(21)24-9-11)19-27-15(17(23)31-19)18(30)26-14-10-25-28(2)20(14)29-6-3-4-12(22)5-7-29/h8-10,12H,3-7,22-23H2,1-2H3,(H,26,30)/t12-/m0/s1.
What are the key properties of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).