pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

C29H35FN6O4 — CID 155705553

IUPACpentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C29H35FN6O4/c1-3-4-5-12-40-28(39)35-23-9-8-18-7-6-17(13-21(18)34-23)10-11-29(2)15-19(25(37)26(29)38)22-14-20(30)24-27(31)32-16-33-36(22)24/h6-9,13-14,16,19,25-26,37-38H,3-5,10-12,15H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t19-,25-,26-,29-/m0/s1
InChIKeyJEDONVACSPCHPU-QVICYHPESA-N
MW550.64 g/mol
LogP4.59
Rot. Bonds9

About pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate

pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (PubChem CID 155705553) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
PubChem CID155705553
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Namepentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C29H35FN6O4/c1-3-4-5-12-40-28(39)35-23-9-8-18-7-6-17(13-21(18)34-23)10-11-29(2)15-19(25(37)26(29)38)22-14-20(30)24-27(31)32-16-33-36(22)24/h6-9,13-14,16,19,25-26,37-38H,3-5,10-12,15H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t19-,25-,26-,29-/m0/s1
InChIKeyJEDONVACSPCHPU-QVICYHPESA-N
XLogP4.59
TPSA147.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The IUPAC name of pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (CID 155705553) is pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate.
What is the SMILES notation for pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The canonical SMILES for pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@H](c4cc(F)c5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1.
What is the InChIKey of pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
The InChIKey is JEDONVACSPCHPU-QVICYHPESA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-3-4-5-12-40-28(39)35-23-9-8-18-7-6-17(13-21(18)34-23)10-11-29(2)15-19(25(37)26(29)38)22-14-20(30)24-27(31)32-16-33-36(22)24/h6-9,13-14,16,19,25-26,37-38H,3-5,10-12,15H2,1-2H3,(H2,31,32,33)(H,34,35,39)/t19-,25-,26-,29-/m0/s1.
What are the key properties of pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate?
pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate has a molecular weight of 550.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[7-[2-[(1S,2R,3S,4S)-4-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate is sourced from PubChem (CID 155705553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).