(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

C18H21FN6O — CID 66952815

IUPAC(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(F)c4)c23)C[C@H]1O
InChIInChI=1S/C18H21FN6O/c19-13-2-1-3-14(8-13)23-18-17-12(4-7-25(17)22-11-21-18)9-24-6-5-15(20)16(26)10-24/h1-4,7-8,11,15-16,26H,5-6,9-10,20H2,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyRPDHLLSXGJWFQB-HZPDHXFCSA-N
MW356.41 g/mol
LogP1.51
Rot. Bonds4

About (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 66952815) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
PubChem CID66952815
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(F)c4)c23)C[C@H]1O
InChIInChI=1S/C18H21FN6O/c19-13-2-1-3-14(8-13)23-18-17-12(4-7-25(17)22-11-21-18)9-24-6-5-15(20)16(26)10-24/h1-4,7-8,11,15-16,26H,5-6,9-10,20H2,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyRPDHLLSXGJWFQB-HZPDHXFCSA-N
XLogP1.51
TPSA91.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(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
(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-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928
[(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
5-[(3-aminopyrrolidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 20802917
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
[(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,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
[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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (CID 66952815) is (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is N[C@@H]1CCN(Cc2ccn3ncnc(Nc4cccc(F)c4)c23)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The InChIKey is RPDHLLSXGJWFQB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-13-2-1-3-14(8-13)23-18-17-12(4-7-25(17)22-11-21-18)9-24-6-5-15(20)16(26)10-24/h1-4,7-8,11,15-16,26H,5-6,9-10,20H2,(H,21,22,23)/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 356.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 66952815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).