N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine

C27H31F4N7O2 — CID 170642959

IUPACN-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4c(c3)CC(NCC(F)F)C(C)=N4)c12
InChIInChI=1S/C27H31F4N7O2/c1-14-22(32-10-23(30)31)9-16-7-15(8-19(28)24(16)33-14)18-3-6-38-25(18)26(39-2)35-27(36-38)34-21-4-5-37(11-20(21)29)17-12-40-13-17/h3,6-8,17,20-23,32H,4-5,9-13H2,1-2H3,(H,34,36)/t20-,21-,22?/m1/s1
InChIKeyGDZQLRUAKPQRQP-JAZPPYFYSA-N
MW561.58 g/mol
LogP3.64
Rot. Bonds8

About N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine

N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine (PubChem CID 170642959) has the molecular formula C27H31F4N7O2 and a molecular weight of 561.58 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine
PubChem CID170642959
Molecular FormulaC27H31F4N7O2
Molecular Weight561.58 g/mol
Exact Mass561.25
IUPAC NameN-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4c(c3)CC(NCC(F)F)C(C)=N4)c12
InChIInChI=1S/C27H31F4N7O2/c1-14-22(32-10-23(30)31)9-16-7-15(8-19(28)24(16)33-14)18-3-6-38-25(18)26(39-2)35-27(36-38)34-21-4-5-37(11-20(21)29)17-12-40-13-17/h3,6-8,17,20-23,32H,4-5,9-13H2,1-2H3,(H,34,36)/t20-,21-,22?/m1/s1
InChIKeyGDZQLRUAKPQRQP-JAZPPYFYSA-N
XLogP3.64
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine with MolForge

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Related Compounds

5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641871
5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643016
5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642800
5-[4-diazenyl-3-(ethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643027
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642849
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642696
N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642163
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551200
5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-ethyl-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642233
5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156797
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-1-(3-ethynyloxetan-3-yl)-3-fluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643092
1-[(3S,4R)-4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-prop-1-en-2-ylpiperidin-1-yl]ethanone
CID 170642439

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine (CID 170642959) is N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine is COc1nc(N[C@@H]2CCN(C3COC3)C[C@H]2F)nn2ccc(-c3cc(F)c4c(c3)CC(NCC(F)F)C(C)=N4)c12.
What is the InChIKey of N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine?
The InChIKey is GDZQLRUAKPQRQP-JAZPPYFYSA-N. The full InChI is InChI=1S/C27H31F4N7O2/c1-14-22(32-10-23(30)31)9-16-7-15(8-19(28)24(16)33-14)18-3-6-38-25(18)26(39-2)35-27(36-38)34-21-4-5-37(11-20(21)29)17-12-40-13-17/h3,6-8,17,20-23,32H,4-5,9-13H2,1-2H3,(H,34,36)/t20-,21-,22?/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine?
N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine has a molecular weight of 561.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine is sourced from PubChem (CID 170642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).