N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide

C25H27N9OS — CID 146382288

IUPACN-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1
InChIInChI=1S/C25H27N9OS/c1-15(2)29-21-11-22(23-5-4-19-10-17(12-26)13-28-34(19)23)27-14-20(21)24-31-32-25(36-24)33-8-6-18(7-9-33)30-16(3)35/h4-5,10-11,13-15,18H,6-9H2,1-3H3,(H,27,29)(H,30,35)
InChIKeyISBCUKKGOCGNFU-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.71
Rot. Bonds6

About N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide

N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide (PubChem CID 146382288) has the molecular formula C25H27N9OS and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide
PubChem CID146382288
Molecular FormulaC25H27N9OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1
InChIInChI=1S/C25H27N9OS/c1-15(2)29-21-11-22(23-5-4-19-10-17(12-26)13-28-34(19)23)27-14-20(21)24-31-32-25(36-24)33-8-6-18(7-9-33)30-16(3)35/h4-5,10-11,13-15,18H,6-9H2,1-3H3,(H,27,29)(H,30,35)
InChIKeyISBCUKKGOCGNFU-UHFFFAOYSA-N
XLogP3.71
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide (CID 146382288) is N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1.
What is the InChIKey of N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide?
The InChIKey is ISBCUKKGOCGNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9OS/c1-15(2)29-21-11-22(23-5-4-19-10-17(12-26)13-28-34(19)23)27-14-20(21)24-31-32-25(36-24)33-8-6-18(7-9-33)30-16(3)35/h4-5,10-11,13-15,18H,6-9H2,1-3H3,(H,27,29)(H,30,35).
What are the key properties of N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide?
N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide has a molecular weight of 501.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 146382288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).