1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one

C31H36FN7O4 — CID 178130281

About 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 178130281) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 178130281
• Molecular Formula: C31H36FN7O4
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(N2CCc3c(C)c(-c4cc(OC(CO)c5ccc(F)cn5)c5c(OC)cnn5c4)nn3CC2)C1
• InChI: InChI=1S/C31H36FN7O4/c1-4-29(41)37-10-5-6-23(18-37)36-11-9-25-20(2)30(35-38(25)13-12-36)21-14-26(31-27(42-3)16-34-39(31)17-21)43-28(19-40)24-8-7-22(32)15-33-24/h4,7-8,14-17,23,28,40H,1,5-6,9-13,18-19H2,2-3H3
• InChIKey: GRXZSCLCYMKAEX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 110.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 178130281) is 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(N2CCc3c(C)c(-c4cc(OC(CO)c5ccc(F)cn5)c5c(OC)cnn5c4)nn3CC2)C1.

What is the InChIKey of 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GRXZSCLCYMKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-4-29(41)37-10-5-6-23(18-37)36-11-9-25-20(2)30(35-38(25)13-12-36)21-14-26(31-27(42-3)16-34-39(31)17-21)43-28(19-40)24-8-7-22(32)15-33-24/h4,7-8,14-17,23,28,40H,1,5-6,9-13,18-19H2,2-3H3.

What are the key properties of 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 589.67 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).