8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

C21H20F3N9O2 — CID 118253698

IUPAC8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
SMILESN#CC1(C(=O)N2C[C@@H](CF)[C@H](Nc3c(C(N)=O)cnn4cc(-c5cnn(C(F)F)c5)nc34)C2)CC1
InChIInChI=1S/C21H20F3N9O2/c22-3-11-6-31(19(35)21(10-25)1-2-21)8-14(11)29-16-13(17(26)34)5-28-32-9-15(30-18(16)32)12-4-27-33(7-12)20(23)24/h4-5,7,9,11,14,20,29H,1-3,6,8H2,(H2,26,34)/t11-,14-/m1/s1
InChIKeyYFJXSJFWUBEDIM-BXUZGUMPSA-N
MW487.45 g/mol
LogP1.60
Rot. Bonds7

About 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118253698) has the molecular formula C21H20F3N9O2 and a molecular weight of 487.45 g/mol. Its IUPAC name is 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID118253698
Molecular FormulaC21H20F3N9O2
Molecular Weight487.45 g/mol
Exact Mass487.17
IUPAC Name8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
SMILESN#CC1(C(=O)N2C[C@@H](CF)[C@H](Nc3c(C(N)=O)cnn4cc(-c5cnn(C(F)F)c5)nc34)C2)CC1
InChIInChI=1S/C21H20F3N9O2/c22-3-11-6-31(19(35)21(10-25)1-2-21)8-14(11)29-16-13(17(26)34)5-28-32-9-15(30-18(16)32)12-4-27-33(7-12)20(23)24/h4-5,7,9,11,14,20,29H,1-3,6,8H2,(H2,26,34)/t11-,14-/m1/s1
InChIKeyYFJXSJFWUBEDIM-BXUZGUMPSA-N
XLogP1.60
TPSA147.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (CID 118253698) is 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is N#CC1(C(=O)N2C[C@@H](CF)[C@H](Nc3c(C(N)=O)cnn4cc(-c5cnn(C(F)F)c5)nc34)C2)CC1.
What is the InChIKey of 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is YFJXSJFWUBEDIM-BXUZGUMPSA-N. The full InChI is InChI=1S/C21H20F3N9O2/c22-3-11-6-31(19(35)21(10-25)1-2-21)8-14(11)29-16-13(17(26)34)5-28-32-9-15(30-18(16)32)12-4-27-33(7-12)20(23)24/h4-5,7,9,11,14,20,29H,1-3,6,8H2,(H2,26,34)/t11-,14-/m1/s1.
What are the key properties of 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118253698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).