N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide

C49H43N15O2 — CID 146660412

IUPACN-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide
SMILESC#CCC(=O)NCCNc1ccc(-c2cc(-c3cnn(C)c3)cn3nc(Cn4cc(-c5cc(-c6ccc(C7CCN(C(=O)C(C)C=C)C7)nc6)c6c(C#N)cnn6c5)cn4)c(C#N)c23)cn1
InChIInChI=1S/C49H43N15O2/c1-5-7-46(65)53-14-13-52-45-11-9-33(21-55-45)41-17-36(38-23-56-60(4)25-38)29-64-48(41)42(19-51)44(59-64)30-62-27-39(24-57-62)35-16-40(47-37(18-50)22-58-63(47)28-35)32-8-10-43(54-20-32)34-12-15-61(26-34)49(66)31(3)6-2/h1,6,8-11,16-17,20-25,27-29,31,34H,2,7,12-15,26,30H2,3-4H3,(H,52,55)(H,53,65)
InChIKeyPANUAICBOUVNOZ-UHFFFAOYSA-N
MW873.99 g/mol
LogP5.85
Rot. Bonds14

About N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide

N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide (PubChem CID 146660412) has the molecular formula C49H43N15O2 and a molecular weight of 873.99 g/mol. Its IUPAC name is N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide.

Molecular Properties

Compound NameN-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide
PubChem CID146660412
Molecular FormulaC49H43N15O2
Molecular Weight873.99 g/mol
Exact Mass873.37
IUPAC NameN-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide
SMILESC#CCC(=O)NCCNc1ccc(-c2cc(-c3cnn(C)c3)cn3nc(Cn4cc(-c5cc(-c6ccc(C7CCN(C(=O)C(C)C=C)C7)nc6)c6c(C#N)cnn6c5)cn4)c(C#N)c23)cn1
InChIInChI=1S/C49H43N15O2/c1-5-7-46(65)53-14-13-52-45-11-9-33(21-55-45)41-17-36(38-23-56-60(4)25-38)29-64-48(41)42(19-51)44(59-64)30-62-27-39(24-57-62)35-16-40(47-37(18-50)22-58-63(47)28-35)32-8-10-43(54-20-32)34-12-15-61(26-34)49(66)31(3)6-2/h1,6,8-11,16-17,20-25,27-29,31,34H,2,7,12-15,26,30H2,3-4H3,(H,52,55)(H,53,65)
InChIKeyPANUAICBOUVNOZ-UHFFFAOYSA-N
XLogP5.85
TPSA205.04 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide?
The IUPAC name of N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide (CID 146660412) is N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide.
What is the SMILES notation for N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide?
The canonical SMILES for N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide is C#CCC(=O)NCCNc1ccc(-c2cc(-c3cnn(C)c3)cn3nc(Cn4cc(-c5cc(-c6ccc(C7CCN(C(=O)C(C)C=C)C7)nc6)c6c(C#N)cnn6c5)cn4)c(C#N)c23)cn1.
What is the InChIKey of N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide?
The InChIKey is PANUAICBOUVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N15O2/c1-5-7-46(65)53-14-13-52-45-11-9-33(21-55-45)41-17-36(38-23-56-60(4)25-38)29-64-48(41)42(19-51)44(59-64)30-62-27-39(24-57-62)35-16-40(47-37(18-50)22-58-63(47)28-35)32-8-10-43(54-20-32)34-12-15-61(26-34)49(66)31(3)6-2/h1,6,8-11,16-17,20-25,27-29,31,34H,2,7,12-15,26,30H2,3-4H3,(H,52,55)(H,53,65).
What are the key properties of N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide?
N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide has a molecular weight of 873.99 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[3-cyano-2-[[4-[3-cyano-4-[6-[1-(2-methylbut-3-enoyl)pyrrolidin-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]but-3-ynamide is sourced from PubChem (CID 146660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).