3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile

C27H28F4N8O2 — CID 170642887

IUPAC3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
SMILESCC1=Nc2c(F)cc(-c3ccn4nc(NC5CCN(C6(C#N)COC6)C[C@H]5F)[nH]c(=O)c34)cc2N(CC(F)F)CC1
InChIInChI=1S/C27H28F4N8O2/c1-15-2-5-37(11-22(30)31)21-9-16(8-18(28)23(21)33-15)17-3-7-39-24(17)25(40)35-26(36-39)34-20-4-6-38(10-19(20)29)27(12-32)13-41-14-27/h3,7-9,19-20,22H,2,4-6,10-11,13-14H2,1H3,(H2,34,35,36,40)/t19-,20?/m1/s1
InChIKeyYVOGYPRNZPVFGP-FIWHBWSRSA-N
MW572.57 g/mol
LogP3.51
Rot. Bonds6

About 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile

3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile (PubChem CID 170642887) has the molecular formula C27H28F4N8O2 and a molecular weight of 572.57 g/mol. Its IUPAC name is 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
PubChem CID170642887
Molecular FormulaC27H28F4N8O2
Molecular Weight572.57 g/mol
Exact Mass572.23
IUPAC Name3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
SMILESCC1=Nc2c(F)cc(-c3ccn4nc(NC5CCN(C6(C#N)COC6)C[C@H]5F)[nH]c(=O)c34)cc2N(CC(F)F)CC1
InChIInChI=1S/C27H28F4N8O2/c1-15-2-5-37(11-22(30)31)21-9-16(8-18(28)23(21)33-15)17-3-7-39-24(17)25(40)35-26(36-39)34-20-4-6-38(10-19(20)29)27(12-32)13-41-14-27/h3,7-9,19-20,22H,2,4-6,10-11,13-14H2,1H3,(H2,34,35,36,40)/t19-,20?/m1/s1
InChIKeyYVOGYPRNZPVFGP-FIWHBWSRSA-N
XLogP3.51
TPSA114.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile (CID 170642887) is 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile is CC1=Nc2c(F)cc(-c3ccn4nc(NC5CCN(C6(C#N)COC6)C[C@H]5F)[nH]c(=O)c34)cc2N(CC(F)F)CC1.
What is the InChIKey of 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The InChIKey is YVOGYPRNZPVFGP-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H28F4N8O2/c1-15-2-5-37(11-22(30)31)21-9-16(8-18(28)23(21)33-15)17-3-7-39-24(17)25(40)35-26(36-39)34-20-4-6-38(10-19(20)29)27(12-32)13-41-14-27/h3,7-9,19-20,22H,2,4-6,10-11,13-14H2,1H3,(H2,34,35,36,40)/t19-,20?/m1/s1.
What are the key properties of 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile has a molecular weight of 572.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 170642887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).