[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone

C21H29FN4O2 — CID 70783501

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1ccn2c(F)c(C(=O)N3C[C@@H](CN4CCCCCC4)[C@@H](CO)C3)nc2c1
InChIInChI=1S/C21H29FN4O2/c1-15-6-9-26-18(10-15)23-19(20(26)22)21(28)25-12-16(17(13-25)14-27)11-24-7-4-2-3-5-8-24/h6,9-10,16-17,27H,2-5,7-8,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyLPJAUYDWPVSBPC-IAGOWNOFSA-N
MW388.49 g/mol
LogP2.34
Rot. Bonds4

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone (PubChem CID 70783501) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone
PubChem CID70783501
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1ccn2c(F)c(C(=O)N3C[C@@H](CN4CCCCCC4)[C@@H](CO)C3)nc2c1
InChIInChI=1S/C21H29FN4O2/c1-15-6-9-26-18(10-15)23-19(20(26)22)21(28)25-12-16(17(13-25)14-27)11-24-7-4-2-3-5-8-24/h6,9-10,16-17,27H,2-5,7-8,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyLPJAUYDWPVSBPC-IAGOWNOFSA-N
XLogP2.34
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70768951
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methanone
CID 118763812
azepan-1-yl-[7-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 56877917
2-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72920069
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone (CID 70783501) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone is Cc1ccn2c(F)c(C(=O)N3C[C@@H](CN4CCCCCC4)[C@@H](CO)C3)nc2c1.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The InChIKey is LPJAUYDWPVSBPC-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-15-6-9-26-18(10-15)23-19(20(26)22)21(28)25-12-16(17(13-25)14-27)11-24-7-4-2-3-5-8-24/h6,9-10,16-17,27H,2-5,7-8,11-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone has a molecular weight of 388.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)methanone is sourced from PubChem (CID 70783501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).