1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide

C30H40N10O — CID 53465034

IUPAC1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C
InChIInChI=1S/C30H40N10O/c1-7-9-24-16-26(35-40(24)30(4,5)6)29(41)33-23-15-28(21(3)32-18-23)39-20-27(34-36-39)22-14-25(19-31-17-22)38-12-10-37(8-2)11-13-38/h14-20H,7-13H2,1-6H3,(H,33,41)
InChIKeyQGSFABIELWNVJG-UHFFFAOYSA-N
MW556.72 g/mol
LogP4.33
Rot. Bonds8

About 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide

1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide (PubChem CID 53465034) has the molecular formula C30H40N10O and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
PubChem CID53465034
Molecular FormulaC30H40N10O
Molecular Weight556.72 g/mol
Exact Mass556.34
IUPAC Name1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C
InChIInChI=1S/C30H40N10O/c1-7-9-24-16-26(35-40(24)30(4,5)6)29(41)33-23-15-28(21(3)32-18-23)39-20-27(34-36-39)22-14-25(19-31-17-22)38-12-10-37(8-2)11-13-38/h14-20H,7-13H2,1-6H3,(H,33,41)
InChIKeyQGSFABIELWNVJG-UHFFFAOYSA-N
XLogP4.33
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide (CID 53465034) is 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide is CCCc1cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide?
The InChIKey is QGSFABIELWNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O/c1-7-9-24-16-26(35-40(24)30(4,5)6)29(41)33-23-15-28(21(3)32-18-23)39-20-27(34-36-39)22-14-25(19-31-17-22)38-12-10-37(8-2)11-13-38/h14-20H,7-13H2,1-6H3,(H,33,41).
What are the key properties of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide?
1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide has a molecular weight of 556.72 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 53465034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).