4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C23H23FN8O3 — CID 91937381

IUPAC4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C23H23FN8O3/c1-35-22-27-6-15(7-28-22)13-4-18-19(16(20(26)33)8-29-32(18)10-13)30-17-11-31(9-14(17)5-24)21(34)23(12-25)2-3-23/h4,6-8,10,14,17,30H,2-3,5,9,11H2,1H3,(H2,26,33)/t14-,17+/m0/s1
InChIKeyGVCOQGZPNLFXGH-WMLDXEAASA-N
MW478.49 g/mol
LogP1.41
Rot. Bonds7

About 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937381) has the molecular formula C23H23FN8O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937381
Molecular FormulaC23H23FN8O3
Molecular Weight478.49 g/mol
Exact Mass478.19
IUPAC Name4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C23H23FN8O3/c1-35-22-27-6-15(7-28-22)13-4-18-19(16(20(26)33)8-29-32(18)10-13)30-17-11-31(9-14(17)5-24)21(34)23(12-25)2-3-23/h4,6-8,10,14,17,30H,2-3,5,9,11H2,1H3,(H2,26,33)/t14-,17+/m0/s1
InChIKeyGVCOQGZPNLFXGH-WMLDXEAASA-N
XLogP1.41
TPSA151.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937381) is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is COc1ncc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4CF)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GVCOQGZPNLFXGH-WMLDXEAASA-N. The full InChI is InChI=1S/C23H23FN8O3/c1-35-22-27-6-15(7-28-22)13-4-18-19(16(20(26)33)8-29-32(18)10-13)30-17-11-31(9-14(17)5-24)21(34)23(12-25)2-3-23/h4,6-8,10,14,17,30H,2-3,5,9,11H2,1H3,(H2,26,33)/t14-,17+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 478.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-6-(2-methoxypyrimidin-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).