5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide

C41H40N12O8S4 — CID 169251613

IUPAC5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide
SMILESCC(CCOc1ccn2ncc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)c2c1)Oc1cncc(-c2cnc(NC(=O)Cc3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C41H40N12O8S4/c1-24(61-38-23-42-20-33(49-38)36-22-47-41(63-36)50-37(54)16-27-14-25(6-10-43-27)51-64(56,57)30-2-3-30)9-13-60-29-8-12-53-34(17-29)32(19-48-53)35-21-46-40(62-35)39(55)45-18-28-15-26(7-11-44-28)52-65(58,59)31-4-5-31/h6-8,10-12,14-15,17,19-24,30-31H,2-5,9,13,16,18H2,1H3,(H,43,51)(H,44,52)(H,45,55)(H,47,50,54)
InChIKeyWJLGAULTZIGKTH-UHFFFAOYSA-N
MW957.11 g/mol
LogP5.32
Rot. Bonds20

About 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide

5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 169251613) has the molecular formula C41H40N12O8S4 and a molecular weight of 957.11 g/mol. Its IUPAC name is 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide
PubChem CID169251613
Molecular FormulaC41H40N12O8S4
Molecular Weight957.11 g/mol
Exact Mass956.20
IUPAC Name5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide
SMILESCC(CCOc1ccn2ncc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)c2c1)Oc1cncc(-c2cnc(NC(=O)Cc3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C41H40N12O8S4/c1-24(61-38-23-42-20-33(49-38)36-22-47-41(63-36)50-37(54)16-27-14-25(6-10-43-27)51-64(56,57)30-2-3-30)9-13-60-29-8-12-53-34(17-29)32(19-48-53)35-21-46-40(62-35)39(55)45-18-28-15-26(7-11-44-28)52-65(58,59)31-4-5-31/h6-8,10-12,14-15,17,19-24,30-31H,2-5,9,13,16,18H2,1H3,(H,43,51)(H,44,52)(H,45,55)(H,47,50,54)
InChIKeyWJLGAULTZIGKTH-UHFFFAOYSA-N
XLogP5.32
TPSA263.64 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.11
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide (CID 169251613) is 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide is CC(CCOc1ccn2ncc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)c2c1)Oc1cncc(-c2cnc(NC(=O)Cc3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is WJLGAULTZIGKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N12O8S4/c1-24(61-38-23-42-20-33(49-38)36-22-47-41(63-36)50-37(54)16-27-14-25(6-10-43-27)51-64(56,57)30-2-3-30)9-13-60-29-8-12-53-34(17-29)32(19-48-53)35-21-46-40(62-35)39(55)45-18-28-15-26(7-11-44-28)52-65(58,59)31-4-5-31/h6-8,10-12,14-15,17,19-24,30-31H,2-5,9,13,16,18H2,1H3,(H,43,51)(H,44,52)(H,45,55)(H,47,50,54).
What are the key properties of 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide?
5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 957.11 g/mol, XLogP of 5.32, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[6-[2-[[2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]acetyl]amino]-1,3-thiazol-5-yl]pyrazin-2-yl]oxybutoxy]pyrazolo[1,5-a]pyridin-3-yl]-N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).