[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid

C20H21FN10O2 — CID 122483774

IUPAC[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(-c5nn[nH]n5)c4)c23)CC1
InChIInChI=1S/C20H21FN10O2/c21-16-2-1-14(9-15(16)18-26-28-29-27-18)24-19-17-12(3-8-31(17)23-11-22-19)10-30-6-4-13(5-7-30)25-20(32)33/h1-3,8-9,11,13,25H,4-7,10H2,(H,32,33)(H,22,23,24)(H,26,27,28,29)
InChIKeyDEIAOKSGHICTSF-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.02
Rot. Bonds6

About [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 122483774) has the molecular formula C20H21FN10O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID122483774
Molecular FormulaC20H21FN10O2
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(-c5nn[nH]n5)c4)c23)CC1
InChIInChI=1S/C20H21FN10O2/c21-16-2-1-14(9-15(16)18-26-28-29-27-18)24-19-17-12(3-8-31(17)23-11-22-19)10-30-6-4-13(5-7-30)25-20(32)33/h1-3,8-9,11,13,25H,4-7,10H2,(H,32,33)(H,22,23,24)(H,26,27,28,29)
InChIKeyDEIAOKSGHICTSF-UHFFFAOYSA-N
XLogP2.02
TPSA149.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid with MolForge

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Related Compounds

[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 22055286
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
CID 68688745
(3S,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952734
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 66952707
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 118018828
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
CID 10152127
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
tert-butyl N-[1-[[6-fluoro-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249312
tert-butyl N-[(3R,4R)-3-fluoro-1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 160845575

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid (CID 122483774) is [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(-c5nn[nH]n5)c4)c23)CC1.
What is the InChIKey of [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is DEIAOKSGHICTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN10O2/c21-16-2-1-14(9-15(16)18-26-28-29-27-18)24-19-17-12(3-8-31(17)23-11-22-19)10-30-6-4-13(5-7-30)25-20(32)33/h1-3,8-9,11,13,25H,4-7,10H2,(H,32,33)(H,22,23,24)(H,26,27,28,29).
What are the key properties of [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 452.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122483774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).