2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile

C21H19FN6O2 — CID 71143885

IUPAC2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile
SMILESN#Cc1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1
InChIInChI=1S/C21H19FN6O2/c22-18-14-8-25-21(29)17(14)19(27-20(18)26-16-2-4-30-10-15(16)24)12-6-13-5-11(7-23)1-3-28(13)9-12/h1,3,5-6,9,15-16H,2,4,8,10,24H2,(H,25,29)(H,26,27)/t15-,16+/m0/s1
InChIKeyMSIZNRKVWRIDQG-JKSUJKDBSA-N
MW406.42 g/mol
LogP1.78
Rot. Bonds3

About 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile

2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile (PubChem CID 71143885) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile.

Molecular Properties

Compound Name2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile
PubChem CID71143885
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile
SMILESN#Cc1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1
InChIInChI=1S/C21H19FN6O2/c22-18-14-8-25-21(29)17(14)19(27-20(18)26-16-2-4-30-10-15(16)24)12-6-13-5-11(7-23)1-3-28(13)9-12/h1,3,5-6,9,15-16H,2,4,8,10,24H2,(H,25,29)(H,26,27)/t15-,16+/m0/s1
InChIKeyMSIZNRKVWRIDQG-JKSUJKDBSA-N
XLogP1.78
TPSA117.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile?
The IUPAC name of 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile (CID 71143885) is 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile.
What is the SMILES notation for 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile?
The canonical SMILES for 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile is N#Cc1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1.
What is the InChIKey of 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile?
The InChIKey is MSIZNRKVWRIDQG-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19FN6O2/c22-18-14-8-25-21(29)17(14)19(27-20(18)26-16-2-4-30-10-15(16)24)12-6-13-5-11(7-23)1-3-28(13)9-12/h1,3,5-6,9,15-16H,2,4,8,10,24H2,(H,25,29)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile?
2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile has a molecular weight of 406.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carbonitrile is sourced from PubChem (CID 71143885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).