N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

C25H26N6O2 — CID 154633414

IUPACN-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESN#CCC(=O)N1CCC(Nc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C25H26N6O2/c26-11-7-24(33)30-13-9-19(10-14-30)28-18-3-1-17(2-4-18)22-15-23(31(16-32)20-5-6-20)29-25-21(22)8-12-27-25/h1-4,8,12,15-16,19-20,28H,5-7,9-10,13-14H2,(H,27,29)
InChIKeyITHYQWMKERTHPR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.67
Rot. Bonds7

About N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633414) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

Compound NameN-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
PubChem CID154633414
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESN#CCC(=O)N1CCC(Nc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C25H26N6O2/c26-11-7-24(33)30-13-9-19(10-14-30)28-18-3-1-17(2-4-18)22-15-23(31(16-32)20-5-6-20)29-25-21(22)8-12-27-25/h1-4,8,12,15-16,19-20,28H,5-7,9-10,13-14H2,(H,27,29)
InChIKeyITHYQWMKERTHPR-UHFFFAOYSA-N
XLogP3.67
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The IUPAC name of N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633414) is N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.
What is the SMILES notation for N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The canonical SMILES for N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is N#CCC(=O)N1CCC(Nc2ccc(-c3cc(N(C=O)C4CC4)nc4[nH]ccc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The InChIKey is ITHYQWMKERTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c26-11-7-24(33)30-13-9-19(10-14-30)28-18-3-1-17(2-4-18)22-15-23(31(16-32)20-5-6-20)29-25-21(22)8-12-27-25/h1-4,8,12,15-16,19-20,28H,5-7,9-10,13-14H2,(H,27,29).
What are the key properties of N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 442.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).