[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

C20H26FN5O2 — CID 146110825

IUPAC[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCCN(c4ncccc4F)CC3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C20H26FN5O2/c1-13-12-15-17(23-24(3)18(15)14(2)28-13)20(27)26-9-5-8-25(10-11-26)19-16(21)6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyCGIQBBCGGFFLGK-KGLIPLIRSA-N
MW387.46 g/mol
LogP2.33
Rot. Bonds2

About [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (PubChem CID 146110825) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
PubChem CID146110825
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCCN(c4ncccc4F)CC3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C20H26FN5O2/c1-13-12-15-17(23-24(3)18(15)14(2)28-13)20(27)26-9-5-8-25(10-11-26)19-16(21)6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyCGIQBBCGGFFLGK-KGLIPLIRSA-N
XLogP2.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone with MolForge

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Related Compounds

5-(5-Methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973635
US11186582, Example 212
CID 118472480
US11186582, Example 215
CID 118472515
[6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91889710
Ethyl 5-(4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-YL}phenyl)-1-(pyridin-2-YL)-1H-pyrazole-3-carboxylate
CID 46093376
Methyl 5-[5-(ethoxycarbonyl)pyridin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50976583
5-(5-Fluoro-4-methyl-2-pyridinyl)-2-[(4-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973857
5-(5-Fluoro-4-methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973895
5-(5-Fluoro-2-pyridinyl)-2-[(3-methylphenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973912
5-(5-Fluoro-3-methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973993
(6R)-5-(5-fluoro-4-methyl-2-pyridinyl)-6-methyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974479
5-(4-Fluorophenyl)-2-[(4-methylpyrimidin-2-yl)oxymethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974593

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The IUPAC name of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (CID 146110825) is [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CCCN(c4ncccc4F)CC3)nn(C)c2[C@H](C)O1.
What is the InChIKey of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The InChIKey is CGIQBBCGGFFLGK-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-13-12-15-17(23-24(3)18(15)14(2)28-13)20(27)26-9-5-8-25(10-11-26)19-16(21)6-4-7-22-19/h4,6-7,13-14H,5,8-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone has a molecular weight of 387.46 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 146110825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).