4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C26H27N7O4 — CID 91937383

IUPAC4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCNC(=O)c1cccc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4OC)c(C(N)=O)cnn3c2)c1
InChIInChI=1S/C26H27N7O4/c1-29-24(35)16-5-3-4-15(8-16)17-9-20-22(18(23(28)34)10-30-33(20)11-17)31-19-12-32(13-21(19)37-2)25(36)26(14-27)6-7-26/h3-5,8-11,19,21,31H,6-7,12-13H2,1-2H3,(H2,28,34)(H,29,35)/t19-,21+/m1/s1
InChIKeyATGBASCDYRFLQH-CTNGQTDRSA-N
MW501.55 g/mol
LogP1.40
Rot. Bonds7

About 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937383) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937383
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCNC(=O)c1cccc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4OC)c(C(N)=O)cnn3c2)c1
InChIInChI=1S/C26H27N7O4/c1-29-24(35)16-5-3-4-15(8-16)17-9-20-22(18(23(28)34)10-30-33(20)11-17)31-19-12-32(13-21(19)37-2)25(36)26(14-27)6-7-26/h3-5,8-11,19,21,31H,6-7,12-13H2,1-2H3,(H2,28,34)(H,29,35)/t19-,21+/m1/s1
InChIKeyATGBASCDYRFLQH-CTNGQTDRSA-N
XLogP1.40
TPSA154.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937383) is 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CNC(=O)c1cccc(-c2cc3c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4OC)c(C(N)=O)cnn3c2)c1.
What is the InChIKey of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ATGBASCDYRFLQH-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-29-24(35)16-5-3-4-15(8-16)17-9-20-22(18(23(28)34)10-30-33(20)11-17)31-19-12-32(13-21(19)37-2)25(36)26(14-27)6-7-26/h3-5,8-11,19,21,31H,6-7,12-13H2,1-2H3,(H2,28,34)(H,29,35)/t19-,21+/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).