5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

C22H26N6O3 — CID 91755106

IUPAC5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N
InChIInChI=1S/C22H26N6O3/c1-21(2)17(4-5-22(21,3)24)27-18-15(19(23)29)10-26-28-11-14(7-16(18)28)12-6-13(20(30)31)9-25-8-12/h6-11,17,27H,4-5,24H2,1-3H3,(H2,23,29)(H,30,31)/t17-,22+/m1/s1
InChIKeyFZRCYLHAVMWIIO-VGSWGCGISA-N
MW422.49 g/mol
LogP2.51
Rot. Bonds5

About 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (PubChem CID 91755106) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
PubChem CID91755106
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N
InChIInChI=1S/C22H26N6O3/c1-21(2)17(4-5-22(21,3)24)27-18-15(19(23)29)10-26-28-11-14(7-16(18)28)12-6-13(20(30)31)9-25-8-12/h6-11,17,27H,4-5,24H2,1-3H3,(H2,23,29)(H,30,31)/t17-,22+/m1/s1
InChIKeyFZRCYLHAVMWIIO-VGSWGCGISA-N
XLogP2.51
TPSA148.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (CID 91755106) is 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N.
What is the InChIKey of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
The InChIKey is FZRCYLHAVMWIIO-VGSWGCGISA-N. The full InChI is InChI=1S/C22H26N6O3/c1-21(2)17(4-5-22(21,3)24)27-18-15(19(23)29)10-26-28-11-14(7-16(18)28)12-6-13(20(30)31)9-25-8-12/h6-11,17,27H,4-5,24H2,1-3H3,(H2,23,29)(H,30,31)/t17-,22+/m1/s1.
What are the key properties of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?
5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91755106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).