3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C24H26F2N8O3 — CID 146620312

IUPAC3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C24H26F2N8O3/c1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37)
InChIKeyWLTDESOJLYGZRN-UHFFFAOYSA-N
MW512.52 g/mol
LogP1.95
Rot. Bonds6

About 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620312) has the molecular formula C24H26F2N8O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID146620312
Molecular FormulaC24H26F2N8O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC Name3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C24H26F2N8O3/c1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37)
InChIKeyWLTDESOJLYGZRN-UHFFFAOYSA-N
XLogP1.95
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620312) is 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCC(F)(F)C4)c(C#N)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is WLTDESOJLYGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3/c1-31-7-8-33(22(36)13-31)12-16-3-4-21(29-18(16)14-35)32(2)23(37)30-20-9-19(17(10-27)11-28-20)34-6-5-24(25,26)15-34/h3-4,9,11,14H,5-8,12-13,15H2,1-2H3,(H,28,30,37).
What are the key properties of 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 512.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).