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

C28H28F2N10O2 — CID 91937372

IUPAC4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)N4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C28H28F2N10O2/c1-17-11-38(24-3-2-18(7-31)8-33-24)14-22(17)36-26-21(27(32)42)10-35-40-13-19(6-23(26)40)20-9-34-39(12-20)15-25(41)37-5-4-28(29,30)16-37/h2-3,6,8-10,12-13,17,22,36H,4-5,11,14-16H2,1H3,(H2,32,42)/t17-,22+/m0/s1
InChIKeyULMNRLMDPOLEMV-HTAPYJJXSA-N
MW574.60 g/mol
LogP2.37
Rot. Bonds7

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

4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937372) has the molecular formula C28H28F2N10O2 and a molecular weight of 574.60 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937372
Molecular FormulaC28H28F2N10O2
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Name4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)N4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C28H28F2N10O2/c1-17-11-38(24-3-2-18(7-31)8-33-24)14-22(17)36-26-21(27(32)42)10-35-40-13-19(6-23(26)40)20-9-34-39(12-20)15-25(41)37-5-4-28(29,30)16-37/h2-3,6,8-10,12-13,17,22,36H,4-5,11,14-16H2,1H3,(H2,32,42)/t17-,22+/m0/s1
InChIKeyULMNRLMDPOLEMV-HTAPYJJXSA-N
XLogP2.37
TPSA150.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937372) is 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)N4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ULMNRLMDPOLEMV-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H28F2N10O2/c1-17-11-38(24-3-2-18(7-31)8-33-24)14-22(17)36-26-21(27(32)42)10-35-40-13-19(6-23(26)40)20-9-34-39(12-20)15-25(41)37-5-4-28(29,30)16-37/h2-3,6,8-10,12-13,17,22,36H,4-5,11,14-16H2,1H3,(H2,32,42)/t17-,22+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-methylpyrrolidin-3-yl]amino]-6-[1-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).