3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide

C21H25FN8O — CID 53391877

IUPAC3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C21H25FN8O/c1-29-21(30-9-4-5-13(23)8-10-30)17(12-26-29)28-20(31)18-19(24)25-11-16(27-18)14-6-2-3-7-15(14)22/h2-3,6-7,11-13H,4-5,8-10,23H2,1H3,(H2,24,25)(H,28,31)/t13-/m1/s1
InChIKeyXIVDTMZBJCZVMU-CYBMUJFWSA-N
MW424.48 g/mol
LogP2.17
Rot. Bonds4

About 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide

3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 53391877) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
PubChem CID53391877
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C21H25FN8O/c1-29-21(30-9-4-5-13(23)8-10-30)17(12-26-29)28-20(31)18-19(24)25-11-16(27-18)14-6-2-3-7-15(14)22/h2-3,6-7,11-13H,4-5,8-10,23H2,1H3,(H2,24,25)(H,28,31)/t13-/m1/s1
InChIKeyXIVDTMZBJCZVMU-CYBMUJFWSA-N
XLogP2.17
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 135355725
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CID 117977934
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CID 162639718
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CID 118733351
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CID 122234475

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide (CID 53391877) is 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC[C@@H](N)CC1.
What is the InChIKey of 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is XIVDTMZBJCZVMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-29-21(30-9-4-5-13(23)8-10-30)17(12-26-29)28-20(31)18-19(24)25-11-16(27-18)14-6-2-3-7-15(14)22/h2-3,6-7,11-13H,4-5,8-10,23H2,1H3,(H2,24,25)(H,28,31)/t13-/m1/s1.
What are the key properties of 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide?
3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 53391877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).