4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C19H18FN7O — CID 67965527

IUPAC4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESN#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnn4cccc34)[C@@H](F)C2)nc1
InChIInChI=1S/C19H18FN7O/c20-14-11-26(17-4-3-12(8-21)9-23-17)7-5-15(14)25-18-13(19(22)28)10-24-27-6-1-2-16(18)27/h1-4,6,9-10,14-15,25H,5,7,11H2,(H2,22,28)/t14-,15?/m0/s1
InChIKeySZYNPGNRWUVPKN-MLCCFXAWSA-N
MW379.40 g/mol
LogP1.73
Rot. Bonds4

About 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 67965527) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID67965527
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESN#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnn4cccc34)[C@@H](F)C2)nc1
InChIInChI=1S/C19H18FN7O/c20-14-11-26(17-4-3-12(8-21)9-23-17)7-5-15(14)25-18-13(19(22)28)10-24-27-6-1-2-16(18)27/h1-4,6,9-10,14-15,25H,5,7,11H2,(H2,22,28)/t14-,15?/m0/s1
InChIKeySZYNPGNRWUVPKN-MLCCFXAWSA-N
XLogP1.73
TPSA112.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 67965527) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnn4cccc34)[C@@H](F)C2)nc1.
What is the InChIKey of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is SZYNPGNRWUVPKN-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H18FN7O/c20-14-11-26(17-4-3-12(8-21)9-23-17)7-5-15(14)25-18-13(19(22)28)10-24-27-6-1-2-16(18)27/h1-4,6,9-10,14-15,25H,5,7,11H2,(H2,22,28)/t14-,15?/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 67965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).