tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate

C24H26N6O7 — CID 171750966

IUPACtert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ncnn3c([C@]4(C#N)O[C@H](CO)[C@@H](O)[C@H]4O)ccc23)cc1
InChIInChI=1S/C24H26N6O7/c1-23(2,3)37-22(35)28-14-6-4-13(5-7-14)21(34)29-20-15-8-9-17(30(15)27-12-26-20)24(11-25)19(33)18(32)16(10-31)36-24/h4-9,12,16,18-19,31-33H,10H2,1-3H3,(H,28,35)(H,26,27,29,34)/t16-,18-,19-,24+/m1/s1
InChIKeyDMYRSZDDAKTQOP-JQGROFRJSA-N
MW510.51 g/mol
LogP1.16
Rot. Bonds5

About tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate (PubChem CID 171750966) has the molecular formula C24H26N6O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate
PubChem CID171750966
Molecular FormulaC24H26N6O7
Molecular Weight510.51 g/mol
Exact Mass510.19
IUPAC Nametert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ncnn3c([C@]4(C#N)O[C@H](CO)[C@@H](O)[C@H]4O)ccc23)cc1
InChIInChI=1S/C24H26N6O7/c1-23(2,3)37-22(35)28-14-6-4-13(5-7-14)21(34)29-20-15-8-9-17(30(15)27-12-26-20)24(11-25)19(33)18(32)16(10-31)36-24/h4-9,12,16,18-19,31-33H,10H2,1-3H3,(H,28,35)(H,26,27,29,34)/t16-,18-,19-,24+/m1/s1
InChIKeyDMYRSZDDAKTQOP-JQGROFRJSA-N
XLogP1.16
TPSA191.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate (CID 171750966) is tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ncnn3c([C@]4(C#N)O[C@H](CO)[C@@H](O)[C@H]4O)ccc23)cc1.
What is the InChIKey of tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate?
The InChIKey is DMYRSZDDAKTQOP-JQGROFRJSA-N. The full InChI is InChI=1S/C24H26N6O7/c1-23(2,3)37-22(35)28-14-6-4-13(5-7-14)21(34)29-20-15-8-9-17(30(15)27-12-26-20)24(11-25)19(33)18(32)16(10-31)36-24/h4-9,12,16,18-19,31-33H,10H2,1-3H3,(H,28,35)(H,26,27,29,34)/t16-,18-,19-,24+/m1/s1.
What are the key properties of tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate has a molecular weight of 510.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171750966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).