6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C29H33FN8O3 — CID 148691765

IUPAC6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1cc(-c2cnn(C3CCN(C(=O)C4CN(C(=O)/C=C/CN5CC[C@@H](F)C5)C4)CC3)c2)cn2ncc(C#N)c12
InChIInChI=1S/C29H33FN8O3/c1-41-26-11-20(17-38-28(26)21(12-31)13-33-38)22-14-32-37(18-22)25-5-9-35(10-6-25)29(40)23-15-36(16-23)27(39)3-2-7-34-8-4-24(30)19-34/h2-3,11,13-14,17-18,23-25H,4-10,15-16,19H2,1H3/b3-2+/t24-/m1/s1
InChIKeyNTPSXOIFCGNPHC-LEFICIQRSA-N
MW560.63 g/mol
LogP2.30
Rot. Bonds7

About 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 148691765) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID148691765
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1cc(-c2cnn(C3CCN(C(=O)C4CN(C(=O)/C=C/CN5CC[C@@H](F)C5)C4)CC3)c2)cn2ncc(C#N)c12
InChIInChI=1S/C29H33FN8O3/c1-41-26-11-20(17-38-28(26)21(12-31)13-33-38)22-14-32-37(18-22)25-5-9-35(10-6-25)29(40)23-15-36(16-23)27(39)3-2-7-34-8-4-24(30)19-34/h2-3,11,13-14,17-18,23-25H,4-10,15-16,19H2,1H3/b3-2+/t24-/m1/s1
InChIKeyNTPSXOIFCGNPHC-LEFICIQRSA-N
XLogP2.30
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 148691765) is 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cc(-c2cnn(C3CCN(C(=O)C4CN(C(=O)/C=C/CN5CC[C@@H](F)C5)C4)CC3)c2)cn2ncc(C#N)c12.
What is the InChIKey of 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is NTPSXOIFCGNPHC-LEFICIQRSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-41-26-11-20(17-38-28(26)21(12-31)13-33-38)22-14-32-37(18-22)25-5-9-35(10-6-25)29(40)23-15-36(16-23)27(39)3-2-7-34-8-4-24(30)19-34/h2-3,11,13-14,17-18,23-25H,4-10,15-16,19H2,1H3/b3-2+/t24-/m1/s1.
What are the key properties of 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 560.63 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]azetidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 148691765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).