4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C20H20F4N6O3S — CID 91937390

IUPAC4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCS(=O)(=O)N1C[C@H](CF)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C(F)(F)F)nc4)cc23)C1
InChIInChI=1S/C20H20F4N6O3S/c1-34(32,33)29-8-13(5-21)15(10-29)28-18-14(19(25)31)7-27-30-9-12(4-16(18)30)11-2-3-17(26-6-11)20(22,23)24/h2-4,6-7,9,13,15,28H,5,8,10H2,1H3,(H2,25,31)/t13-,15+/m0/s1
InChIKeyPOOQOVRMTWVNOI-DZGCQCFKSA-N
MW500.48 g/mol
LogP2.16
Rot. Bonds6

About 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937390) has the molecular formula C20H20F4N6O3S and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937390
Molecular FormulaC20H20F4N6O3S
Molecular Weight500.48 g/mol
Exact Mass500.13
IUPAC Name4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCS(=O)(=O)N1C[C@H](CF)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C(F)(F)F)nc4)cc23)C1
InChIInChI=1S/C20H20F4N6O3S/c1-34(32,33)29-8-13(5-21)15(10-29)28-18-14(19(25)31)7-27-30-9-12(4-16(18)30)11-2-3-17(26-6-11)20(22,23)24/h2-4,6-7,9,13,15,28H,5,8,10H2,1H3,(H2,25,31)/t13-,15+/m0/s1
InChIKeyPOOQOVRMTWVNOI-DZGCQCFKSA-N
XLogP2.16
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937390) is 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CS(=O)(=O)N1C[C@H](CF)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C(F)(F)F)nc4)cc23)C1.
What is the InChIKey of 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is POOQOVRMTWVNOI-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H20F4N6O3S/c1-34(32,33)29-8-13(5-21)15(10-29)28-18-14(19(25)31)7-27-30-9-12(4-16(18)30)11-2-3-17(26-6-11)20(22,23)24/h2-4,6-7,9,13,15,28H,5,8,10H2,1H3,(H2,25,31)/t13-,15+/m0/s1.
What are the key properties of 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-(fluoromethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).