6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H21FN6O3 — CID 71499008

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C19H21FN6O3/c20-15-10-6-23-19(28)14(10)16(9-5-13-18(27)22-2-3-26(13)7-9)25-17(15)24-12-1-4-29-8-11(12)21/h5,7,11-12H,1-4,6,8,21H2,(H,22,27)(H,23,28)(H,24,25)/t11-,12+/m0/s1
InChIKeyQLNFBIHVDVNNIR-NWDGAFQWSA-N
MW400.41 g/mol
LogP0.20
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71499008) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71499008
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C19H21FN6O3/c20-15-10-6-23-19(28)14(10)16(9-5-13-18(27)22-2-3-26(13)7-9)25-17(15)24-12-1-4-29-8-11(12)21/h5,7,11-12H,1-4,6,8,21H2,(H,22,27)(H,23,28)(H,24,25)/t11-,12+/m0/s1
InChIKeyQLNFBIHVDVNNIR-NWDGAFQWSA-N
XLogP0.20
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Launch Full Analysis

Related Compounds

Ubrogepant
CID 68748835
Atogepant
CID 72163100
2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480560
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
2-(2,6-Difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341329
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
3-Fluoro-2-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 118341385
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389
4-[6-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]morpholin-3-one
CID 118341405
5-(2-Methoxyethyl)-2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480561
7-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydro-2~{h}-Pyrrolo[1,2-A]pyrazin-1-One
CID 126480566
5-[(6-methyl-2-pyridinyl)methyl]-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 137633457

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71499008) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is QLNFBIHVDVNNIR-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H21FN6O3/c20-15-10-6-23-19(28)14(10)16(9-5-13-18(27)22-2-3-26(13)7-9)25-17(15)24-12-1-4-29-8-11(12)21/h5,7,11-12H,1-4,6,8,21H2,(H,22,27)(H,23,28)(H,24,25)/t11-,12+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 400.41 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71499008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).