N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H31ClFN7O — CID 163375018

IUPACN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCN[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)C1
InChIInChI=1S/C28H31ClFN7O/c1-3-10-32-20-6-7-21(13-20)35-27-22(28(31)36-24-12-19(30)5-8-23(24)29)15-34-37-16-18(11-25(27)37)17-4-9-26(38-2)33-14-17/h4-5,8-9,11-12,14-16,20-21,32,35H,3,6-7,10,13H2,1-2H3,(H2,31,36)/t20-,21+/m0/s1
InChIKeyCGWSZTVEICMZJP-LEWJYISDSA-N
MW536.06 g/mol
LogP5.57
Rot. Bonds9

About N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375018) has the molecular formula C28H31ClFN7O and a molecular weight of 536.06 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375018
Molecular FormulaC28H31ClFN7O
Molecular Weight536.06 g/mol
Exact Mass535.23
IUPAC NameN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCN[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)C1
InChIInChI=1S/C28H31ClFN7O/c1-3-10-32-20-6-7-21(13-20)35-27-22(28(31)36-24-12-19(30)5-8-23(24)29)15-34-37-16-18(11-25(27)37)17-4-9-26(38-2)33-14-17/h4-5,8-9,11-12,14-16,20-21,32,35H,3,6-7,10,13H2,1-2H3,(H2,31,36)/t20-,21+/m0/s1
InChIKeyCGWSZTVEICMZJP-LEWJYISDSA-N
XLogP5.57
TPSA101.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl-4-[2-(4-fluorophenyl)-7-methoxypyrazolo[1,5-a]pyridin-3-yl]-2-pyridinamine
CID 10293771
3,5-dichloro-N-[[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]methyl]pyridin-4-amine
CID 72192868
4-[5-chloro-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentyl-2-pyrimidinamine
CID 10223859
N-Cyclopentyl-4-[5,7-dichloro-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinamine
CID 10297860
US10034861, Example 89
CID 132273388
US10034861, Example 170
CID 132273463
1-[(5-Chloropyridin-3-yl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,3-b]pyridine
CID 155388718
6-[4-Chloro-3-(difluoromethoxy)phenyl]-1-[(5-fluoropyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389274
6-[4-Chloro-3-(difluoromethoxy)phenyl]-1-[(5-methylpyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155390212
US10034861, Example 96
CID 132273394
6-(5-chloro-2-fluorophenyl)-N-(2-methoxy-4-pyridinyl)pyridazin-4-amine
CID 178303004
(7R)-1''-[7-(2-chloro-3-fluoro-phenyl)-6-methyl-pyrazolo[1,5-a]pyrazin-4-yl]-2-methoxy-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4''-piperidine]-7-amine
CID 168944293

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375018) is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCCN[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)C1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is CGWSZTVEICMZJP-LEWJYISDSA-N. The full InChI is InChI=1S/C28H31ClFN7O/c1-3-10-32-20-6-7-21(13-20)35-27-22(28(31)36-24-12-19(30)5-8-23(24)29)15-34-37-16-18(11-25(27)37)17-4-9-26(38-2)33-14-17/h4-5,8-9,11-12,14-16,20-21,32,35H,3,6-7,10,13H2,1-2H3,(H2,31,36)/t20-,21+/m0/s1.
What are the key properties of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 536.06 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).