N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

C21H23N5O2 — CID 154633827

IUPACN-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESCC[C@@H]1CC(c2cc(N(C=O)C3CC3)nc3[nH]ccc23)=CCN1C(=O)CC#N
InChIInChI=1S/C21H23N5O2/c1-2-15-11-14(7-10-25(15)20(28)5-8-22)18-12-19(26(13-27)16-3-4-16)24-21-17(18)6-9-23-21/h6-7,9,12-13,15-16H,2-5,10-11H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyWXHDFGQRXCLYNP-OAHLLOKOSA-N
MW377.45 g/mol
LogP3.00
Rot. Bonds6

About N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633827) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
PubChem CID154633827
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESCC[C@@H]1CC(c2cc(N(C=O)C3CC3)nc3[nH]ccc23)=CCN1C(=O)CC#N
InChIInChI=1S/C21H23N5O2/c1-2-15-11-14(7-10-25(15)20(28)5-8-22)18-12-19(26(13-27)16-3-4-16)24-21-17(18)6-9-23-21/h6-7,9,12-13,15-16H,2-5,10-11H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyWXHDFGQRXCLYNP-OAHLLOKOSA-N
XLogP3.00
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The IUPAC name of N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633827) is N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.
What is the SMILES notation for N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The canonical SMILES for N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is CC[C@@H]1CC(c2cc(N(C=O)C3CC3)nc3[nH]ccc23)=CCN1C(=O)CC#N.
What is the InChIKey of N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The InChIKey is WXHDFGQRXCLYNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-15-11-14(7-10-25(15)20(28)5-8-22)18-12-19(26(13-27)16-3-4-16)24-21-17(18)6-9-23-21/h6-7,9,12-13,15-16H,2-5,10-11H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 377.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-(2-cyanoacetyl)-2-ethyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).