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

C23H21ClFN5O3 — CID 137412274

IUPAC5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3F)nn12
InChIInChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)15-4-3-14(11-17(15)25)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)
InChIKeyMEQMFJBVIPUYPA-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.59
Rot. Bonds4

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

5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412274) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412274
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESNC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3F)nn12
InChIInChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)15-4-3-14(11-17(15)25)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)
InChIKeyMEQMFJBVIPUYPA-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412274) is 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3F)nn12.
What is the InChIKey of 5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is MEQMFJBVIPUYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-16-12-20(21(26)31)30-19(16)6-5-18(27-30)15-4-3-14(11-17(15)25)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-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-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-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).