1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one

C26H23ClN6O — CID 118408139

IUPAC1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)Nc3cccnc34)cc2)cn1
InChIInChI=1S/C26H23ClN6O/c1-32-16-19(13-30-32)17-4-6-18(7-5-17)20-14-28-15-21(27)23(20)33-11-8-26(9-12-33)24-22(31-25(26)34)3-2-10-29-24/h2-7,10,13-16H,8-9,11-12H2,1H3,(H,31,34)
InChIKeyJVWKGFRDNHCVJL-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.69
Rot. Bonds3

About 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one

1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one (PubChem CID 118408139) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one
PubChem CID118408139
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC Name1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)Nc3cccnc34)cc2)cn1
InChIInChI=1S/C26H23ClN6O/c1-32-16-19(13-30-32)17-4-6-18(7-5-17)20-14-28-15-21(27)23(20)33-11-8-26(9-12-33)24-22(31-25(26)34)3-2-10-29-24/h2-7,10,13-16H,8-9,11-12H2,1H3,(H,31,34)
InChIKeyJVWKGFRDNHCVJL-UHFFFAOYSA-N
XLogP4.69
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one (CID 118408139) is 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)Nc3cccnc34)cc2)cn1.
What is the InChIKey of 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one?
The InChIKey is JVWKGFRDNHCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-32-16-19(13-30-32)17-4-6-18(7-5-17)20-14-28-15-21(27)23(20)33-11-8-26(9-12-33)24-22(31-25(26)34)3-2-10-29-24/h2-7,10,13-16H,8-9,11-12H2,1H3,(H,31,34).
What are the key properties of 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one?
1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one has a molecular weight of 470.96 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]spiro[1H-pyrrolo[3,2-b]pyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 118408139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).