5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C22H24FN3O3 — CID 138571611

IUPAC5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)n3ncccc23)ccc1F
InChIInChI=1S/C22H24FN3O3/c1-29-21-12-14(8-9-16(21)23)11-15-13-19(26-18(15)6-4-10-24-26)22(28)25-17-5-2-3-7-20(17)27/h4,6,8-10,12-13,17,20,27H,2-3,5,7,11H2,1H3,(H,25,28)/t17-,20-/m0/s1
InChIKeyUGGXCQBZGCLTLG-PXNSSMCTSA-N
MW397.45 g/mol
LogP3.11
Rot. Bonds5

About 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 138571611) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID138571611
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCOc1cc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)n3ncccc23)ccc1F
InChIInChI=1S/C22H24FN3O3/c1-29-21-12-14(8-9-16(21)23)11-15-13-19(26-18(15)6-4-10-24-26)22(28)25-17-5-2-3-7-20(17)27/h4,6,8-10,12-13,17,20,27H,2-3,5,7,11H2,1H3,(H,25,28)/t17-,20-/m0/s1
InChIKeyUGGXCQBZGCLTLG-PXNSSMCTSA-N
XLogP3.11
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 155012518
1-[2-(4-fluoro-3-methoxyphenyl)ethyl]-3-[(1R,2S)-2-hydroxycyclohexyl]urea
CID 97334344
N-[(2S)-2-hydroxycyclopentyl]-5-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129045248
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475028
1-[5-[(2,4-difluorophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
CID 162077679
N-[(3S,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
CID 164633017
N-[(1R,2R)-2-hydroxycyclohexyl]-2,6-dimethoxybenzamide
CID 104928008
1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
CID 158054142
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017522
5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxybenzamide
CID 94413829

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 138571611) is 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is COc1cc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)n3ncccc23)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is UGGXCQBZGCLTLG-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-29-21-12-14(8-9-16(21)23)11-15-13-19(26-18(15)6-4-10-24-26)22(28)25-17-5-2-3-7-20(17)27/h4,6,8-10,12-13,17,20,27H,2-3,5,7,11H2,1H3,(H,25,28)/t17-,20-/m0/s1.
What are the key properties of 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 138571611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).