N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H33ClFN7O3 — CID 163374963

IUPACN'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILES[H]/N=C1/CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4cnc(OCCOCCOC)cc4C)cc23)C1
InChIInChI=1S/C30H33ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,22,33,37H,4-5,7-10,14H2,1-2H3,(H2,34,38)/b33-21-/t22-/m1/s1
InChIKeyCTLRSPLCUFTOAI-VOYCZCILSA-N
MW594.09 g/mol
LogP5.56
Rot. Bonds12

About N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374963) has the molecular formula C30H33ClFN7O3 and a molecular weight of 594.09 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374963
Molecular FormulaC30H33ClFN7O3
Molecular Weight594.09 g/mol
Exact Mass593.23
IUPAC NameN'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILES[H]/N=C1/CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4cnc(OCCOCCOC)cc4C)cc23)C1
InChIInChI=1S/C30H33ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,22,33,37H,4-5,7-10,14H2,1-2H3,(H2,34,38)/b33-21-/t22-/m1/s1
InChIKeyCTLRSPLCUFTOAI-VOYCZCILSA-N
XLogP5.56
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374963) is N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is [H]/N=C1/CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4cnc(OCCOCCOC)cc4C)cc23)C1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is CTLRSPLCUFTOAI-VOYCZCILSA-N. The full InChI is InChI=1S/C30H33ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,22,33,37H,4-5,7-10,14H2,1-2H3,(H2,34,38)/b33-21-/t22-/m1/s1.
What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 594.09 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-4-[[(1R)-3-iminocyclopentyl]amino]-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).