7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C25H27N9O — CID 146345392

IUPAC7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1
InChIInChI=1S/C25H27N9O/c1-16(2)29-22-11-23(25-5-4-20-10-18(12-26)13-28-34(20)25)27-14-21(22)24-15-33(31-30-24)19-6-8-32(9-7-19)17(3)35/h4-5,10-11,13-16,19H,6-9H2,1-3H3,(H,27,29)
InChIKeyUKYGOBKCZDZZDY-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.53
Rot. Bonds5

About 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345392) has the molecular formula C25H27N9O and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345392
Molecular FormulaC25H27N9O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1
InChIInChI=1S/C25H27N9O/c1-16(2)29-22-11-23(25-5-4-20-10-18(12-26)13-28-34(20)25)27-14-21(22)24-15-33(31-30-24)19-6-8-32(9-7-19)17(3)35/h4-5,10-11,13-16,19H,6-9H2,1-3H3,(H,27,29)
InChIKeyUKYGOBKCZDZZDY-UHFFFAOYSA-N
XLogP3.53
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345392) is 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(=O)N1CCC(n2cc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)nn2)CC1.
What is the InChIKey of 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is UKYGOBKCZDZZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O/c1-16(2)29-22-11-23(25-5-4-20-10-18(12-26)13-28-34(20)25)27-14-21(22)24-15-33(31-30-24)19-6-8-32(9-7-19)17(3)35/h4-5,10-11,13-16,19H,6-9H2,1-3H3,(H,27,29).
What are the key properties of 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 469.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).