8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide

C25H24FN9O2 — CID 118253627

IUPAC8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCn1ncc2cc(-c3cn4ncc(C(N)=O)c(N[C@@H]5CN(C(=O)C6(C#N)CC6)C[C@@H]5CF)c4n3)ccc21
InChIInChI=1S/C25H24FN9O2/c1-33-20-3-2-14(6-15(20)8-29-33)19-12-35-23(32-19)21(17(9-30-35)22(28)36)31-18-11-34(10-16(18)7-26)24(37)25(13-27)4-5-25/h2-3,6,8-9,12,16,18,31H,4-5,7,10-11H2,1H3,(H2,28,36)/t16-,18+/m0/s1
InChIKeyGUOAHKNODWRMSZ-FUHWJXTLSA-N
MW501.53 g/mol
LogP1.89
Rot. Bonds6

About 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide

8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118253627) has the molecular formula C25H24FN9O2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID118253627
Molecular FormulaC25H24FN9O2
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCn1ncc2cc(-c3cn4ncc(C(N)=O)c(N[C@@H]5CN(C(=O)C6(C#N)CC6)C[C@@H]5CF)c4n3)ccc21
InChIInChI=1S/C25H24FN9O2/c1-33-20-3-2-14(6-15(20)8-29-33)19-12-35-23(32-19)21(17(9-30-35)22(28)36)31-18-11-34(10-16(18)7-26)24(37)25(13-27)4-5-25/h2-3,6,8-9,12,16,18,31H,4-5,7,10-11H2,1H3,(H2,28,36)/t16-,18+/m0/s1
InChIKeyGUOAHKNODWRMSZ-FUHWJXTLSA-N
XLogP1.89
TPSA147.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide (CID 118253627) is 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide is Cn1ncc2cc(-c3cn4ncc(C(N)=O)c(N[C@@H]5CN(C(=O)C6(C#N)CC6)C[C@@H]5CF)c4n3)ccc21.
What is the InChIKey of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is GUOAHKNODWRMSZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H24FN9O2/c1-33-20-3-2-14(6-15(20)8-29-33)19-12-35-23(32-19)21(17(9-30-35)22(28)36)31-18-11-34(10-16(18)7-26)24(37)25(13-27)4-5-25/h2-3,6,8-9,12,16,18,31H,4-5,7,10-11H2,1H3,(H2,28,36)/t16-,18+/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-methylindazol-5-yl)imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118253627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).