N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide

C21H22N8O2 — CID 58548168

IUPACN-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cccnc2)c1C(=O)N1CCC1
InChIInChI=1S/C21H22N8O2/c1-28-18(21(31)29-8-3-9-29)16(12-24-28)27-20(30)17-19(25-14-4-2-7-22-10-14)23-11-15(26-17)13-5-6-13/h2,4,7,10-13H,3,5-6,8-9H2,1H3,(H,23,25)(H,27,30)
InChIKeyRYHFHUWGQVVSTM-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.32
Rot. Bonds6

About N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide

N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide (PubChem CID 58548168) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide
PubChem CID58548168
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cccnc2)c1C(=O)N1CCC1
InChIInChI=1S/C21H22N8O2/c1-28-18(21(31)29-8-3-9-29)16(12-24-28)27-20(30)17-19(25-14-4-2-7-22-10-14)23-11-15(26-17)13-5-6-13/h2,4,7,10-13H,3,5-6,8-9H2,1H3,(H,23,25)(H,27,30)
InChIKeyRYHFHUWGQVVSTM-UHFFFAOYSA-N
XLogP2.32
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide (CID 58548168) is N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide is Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cccnc2)c1C(=O)N1CCC1.
What is the InChIKey of N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide?
The InChIKey is RYHFHUWGQVVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-28-18(21(31)29-8-3-9-29)16(12-24-28)27-20(30)17-19(25-14-4-2-7-22-10-14)23-11-15(26-17)13-5-6-13/h2,4,7,10-13H,3,5-6,8-9H2,1H3,(H,23,25)(H,27,30).
What are the key properties of N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide?
N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidine-1-carbonyl)-1-methylpyrazol-4-yl]-6-cyclopropyl-3-(pyridin-3-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).