4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H26ClN9O2 — CID 91937389

IUPAC4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCNC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(Cl)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C24H26ClN9O2/c1-14-9-32(21-4-3-17(25)7-28-21)12-19(14)31-23-18(24(26)36)8-30-34-11-15(5-20(23)34)16-6-29-33(10-16)13-22(35)27-2/h3-8,10-11,14,19,31H,9,12-13H2,1-2H3,(H2,26,36)(H,27,35)/t14-,19+/m0/s1
InChIKeyACDBOGFFDWLNCX-IFXJQAMLSA-N
MW507.99 g/mol
LogP2.03
Rot. Bonds7

About 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937389) has the molecular formula C24H26ClN9O2 and a molecular weight of 507.99 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937389
Molecular FormulaC24H26ClN9O2
Molecular Weight507.99 g/mol
Exact Mass507.19
IUPAC Name4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCNC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(Cl)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C24H26ClN9O2/c1-14-9-32(21-4-3-17(25)7-28-21)12-19(14)31-23-18(24(26)36)8-30-34-11-15(5-20(23)34)16-6-29-33(10-16)13-22(35)27-2/h3-8,10-11,14,19,31H,9,12-13H2,1-2H3,(H2,26,36)(H,27,35)/t14-,19+/m0/s1
InChIKeyACDBOGFFDWLNCX-IFXJQAMLSA-N
XLogP2.03
TPSA135.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937389) is 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CNC(=O)Cn1cc(-c2cc3c(N[C@@H]4CN(c5ccc(Cl)cn5)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ACDBOGFFDWLNCX-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H26ClN9O2/c1-14-9-32(21-4-3-17(25)7-28-21)12-19(14)31-23-18(24(26)36)8-30-34-11-15(5-20(23)34)16-6-29-33(10-16)13-22(35)27-2/h3-8,10-11,14,19,31H,9,12-13H2,1-2H3,(H2,26,36)(H,27,35)/t14-,19+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 507.99 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(5-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).