5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C23H21ClFN5O3 — CID 137412264

IUPAC5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nn12
InChIInChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)14-3-4-17(25)15(11-14)23(33)29-9-7-28(8-10-29)22(32)13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,26,31)
InChIKeyCAJKKMXPOIHDHZ-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.59
Rot. Bonds4

About 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412264) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412264
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nn12
InChIInChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)14-3-4-17(25)15(11-14)23(33)29-9-7-28(8-10-29)22(32)13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,26,31)
InChIKeyCAJKKMXPOIHDHZ-UHFFFAOYSA-N
XLogP2.59
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230332
1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]piperazin-2-one
CID 51347812
(3-Chloropyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57394859
6,7-dichloro-4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229754
4-(3-(4-butylpiperazine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229802
6,7-dichloro-4-(3-(4-(2-(dimethylamino)ethyl)piperazine-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229803
6,7-dichloro-4-(4-fluoro-3-(4-(2-fluorophenyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229848
6,7-dichloro-4-(4-fluoro-3-(1,9-diazaspiro[5.5]undecane-9-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229996
6,7-dichloro-4-(4-fluoro-3-(4-isobutylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230232
6,7-dichloro-4-(4-fluoro-3-(4-propionylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230287
6,7-dichloro-4-(4-fluoro-3-(4-isobutyrylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230288
6,7-dichloro-4-(3-(4-(cyclopentanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230333

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412264) is 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is NC(=O)c1cc(Cl)c2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nn12.
What is the InChIKey of 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is CAJKKMXPOIHDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)14-3-4-17(25)15(11-14)23(33)29-9-7-28(8-10-29)22(32)13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,26,31).
What are the key properties of 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).