methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate

C26H28ClN11O3 — CID 118263084

IUPACmethyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C[C@@H]1OC
InChIInChI=1S/C26H28ClN11O3/c1-40-21-13-36(12-19(21)33-26(39)41-2)17-10-37(11-17)20-6-14(7-28)5-18(22(20)27)32-25-34-23(31-15-3-4-15)24-30-9-16(8-29)38(24)35-25/h5-6,9,15,17,19,21H,3-4,10-13H2,1-2H3,(H,33,39)(H2,31,32,34,35)/t19-,21+/m1/s1
InChIKeyFFYXOTDDKGIGNJ-CTNGQTDRSA-N
MW578.04 g/mol
LogP2.08
Rot. Bonds8

About methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate

methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate (PubChem CID 118263084) has the molecular formula C26H28ClN11O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate
PubChem CID118263084
Molecular FormulaC26H28ClN11O3
Molecular Weight578.04 g/mol
Exact Mass577.21
IUPAC Namemethyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C[C@@H]1OC
InChIInChI=1S/C26H28ClN11O3/c1-40-21-13-36(12-19(21)33-26(39)41-2)17-10-37(11-17)20-6-14(7-28)5-18(22(20)27)32-25-34-23(31-15-3-4-15)24-30-9-16(8-29)38(24)35-25/h5-6,9,15,17,19,21H,3-4,10-13H2,1-2H3,(H,33,39)(H2,31,32,34,35)/t19-,21+/m1/s1
InChIKeyFFYXOTDDKGIGNJ-CTNGQTDRSA-N
XLogP2.08
TPSA168.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane
CID 159446565
methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate
CID 118253483
(1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 123702394
2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid
CID 130364267
oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 72948682
4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 130364242
[4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid
CID 130364307
[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid
CID 130364292
3-[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-2-methylpyrrolidine-1-carboxylic acid
CID 130364243
2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253590
2-[2-chloro-5-cyano-3-[4-[(2S)-2-hydroxy-3-methoxypropyl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253451
2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 86708600

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate (CID 118263084) is methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate is COC(=O)N[C@@H]1CN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C[C@@H]1OC.
What is the InChIKey of methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate?
The InChIKey is FFYXOTDDKGIGNJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H28ClN11O3/c1-40-21-13-36(12-19(21)33-26(39)41-2)17-10-37(11-17)20-6-14(7-28)5-18(22(20)27)32-25-34-23(31-15-3-4-15)24-30-9-16(8-29)38(24)35-25/h5-6,9,15,17,19,21H,3-4,10-13H2,1-2H3,(H,33,39)(H2,31,32,34,35)/t19-,21+/m1/s1.
What are the key properties of methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate?
methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate has a molecular weight of 578.04 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S)-1-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]azetidin-3-yl]-4-methoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).