N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H18Cl2N4O — CID 68708626

IUPACN-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NC(Cl)c1ccccc1Cl)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C20H18Cl2N4O/c21-17-6-2-1-4-15(17)18(22)25-20(27)26-10-7-13(8-11-26)16-12-24-19-14(16)5-3-9-23-19/h1-7,9,12,18H,8,10-11H2,(H,23,24)(H,25,27)
InChIKeyOLNMFARXQSFRRZ-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.95
Rot. Bonds3

About N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 68708626) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID68708626
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC NameN-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NC(Cl)c1ccccc1Cl)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C20H18Cl2N4O/c21-17-6-2-1-4-15(17)18(22)25-20(27)26-10-7-13(8-11-26)16-12-24-19-14(16)5-3-9-23-19/h1-7,9,12,18H,8,10-11H2,(H,23,24)(H,25,27)
InChIKeyOLNMFARXQSFRRZ-UHFFFAOYSA-N
XLogP4.95
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenyl-3-pyrrolidin-1-ylpropyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68711897
N-(2-phenoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634017
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzamide
CID 75466601
N-[(2-bromophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68710122
N-(oxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 165340215
N-[(3-fluorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634149
(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71943403
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
(3,4-difluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24632252
[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 24632257
N-[2-(4-fluorophenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44632510
N-[(2-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634277

Frequently Asked Questions

What is the IUPAC name of N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 68708626) is N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NC(Cl)c1ccccc1Cl)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is OLNMFARXQSFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c21-17-6-2-1-4-15(17)18(22)25-20(27)26-10-7-13(8-11-26)16-12-24-19-14(16)5-3-9-23-19/h1-7,9,12,18H,8,10-11H2,(H,23,24)(H,25,27).
What are the key properties of N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(2-chlorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 68708626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).