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

C25H23N7O3 — CID 91937384

IUPAC4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCO[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C25H23N7O3/c1-35-21-13-31(24(34)25(14-27)6-7-25)12-19(21)30-22-18(23(28)33)10-29-32-11-17(8-20(22)32)16-4-2-15(9-26)3-5-16/h2-5,8,10-11,19,21,30H,6-7,12-13H2,1H3,(H2,28,33)/t19-,21+/m1/s1
InChIKeyKQQOSXNVMJDNEX-CTNGQTDRSA-N
MW469.51 g/mol
LogP1.91
Rot. Bonds6

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

4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937384) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937384
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCO[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C25H23N7O3/c1-35-21-13-31(24(34)25(14-27)6-7-25)12-19(21)30-22-18(23(28)33)10-29-32-11-17(8-20(22)32)16-4-2-15(9-26)3-5-16/h2-5,8,10-11,19,21,30H,6-7,12-13H2,1H3,(H2,28,33)/t19-,21+/m1/s1
InChIKeyKQQOSXNVMJDNEX-CTNGQTDRSA-N
XLogP1.91
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937384) is 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)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-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CO[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C#N)cc3)cc12.
What is the InChIKey of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is KQQOSXNVMJDNEX-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-35-21-13-31(24(34)25(14-27)6-7-25)12-19(21)30-22-18(23(28)33)10-29-32-11-17(8-20(22)32)16-4-2-15(9-26)3-5-16/h2-5,8,10-11,19,21,30H,6-7,12-13H2,1H3,(H2,28,33)/t19-,21+/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 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-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).