N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide

C25H20ClN7O2 — CID 138491176

IUPACN-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)c1
InChIInChI=1S/C25H20ClN7O2/c1-2-22(34)31-16-6-3-5-15(11-16)25(35)27-10-8-17-12-18-23(20(26)14-28-24(18)32-17)19-13-30-33-21(19)7-4-9-29-33/h2-7,9,11-14H,1,8,10H2,(H,27,35)(H,28,32)(H,31,34)
InChIKeyHBMAUSIFKNKVQL-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide

N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 138491176) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
PubChem CID138491176
Molecular FormulaC25H20ClN7O2
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC NameN-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)c1
InChIInChI=1S/C25H20ClN7O2/c1-2-22(34)31-16-6-3-5-15(11-16)25(35)27-10-8-17-12-18-23(20(26)14-28-24(18)32-17)19-13-30-33-21(19)7-4-9-29-33/h2-7,9,11-14H,1,8,10H2,(H,27,35)(H,28,32)(H,31,34)
InChIKeyHBMAUSIFKNKVQL-UHFFFAOYSA-N
XLogP4.02
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-Butyl 6-((2-Chloro-4-(Dimethylcarbamoyl)phenyl)amino)-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate
CID 68310278
2-(6-Chloro-1-Methyl-1h-Indazol-3-Yl)-N-(Propan-2-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71279939
(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
6-[2-[4-[2-(3,4-Dichlorophenyl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)-2~{h}-Pyrazolo[3,4-B]pyridine-4-Carboxamide
CID 122705798
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
CID 71450039
CID 71450039
US10717746, Example 2
CID 124155310
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxamide
CID 146646636
3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide (CID 138491176) is N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)c1.
What is the InChIKey of N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is HBMAUSIFKNKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O2/c1-2-22(34)31-16-6-3-5-15(11-16)25(35)27-10-8-17-12-18-23(20(26)14-28-24(18)32-17)19-13-30-33-21(19)7-4-9-29-33/h2-7,9,11-14H,1,8,10H2,(H,27,35)(H,28,32)(H,31,34).
What are the key properties of N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide?
N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 485.94 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 138491176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).