7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C28H25ClF2N8O2 — CID 176759198

IUPAC7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(F)c(-c2cc(Oc3ccc4c(N)ncnn34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C28H25ClF2N8O2/c1-40-22-11-17(30)16(10-18(22)31)19-12-23(41-26-7-6-20-27(32)35-15-36-39(20)26)21(13-34-19)38-9-3-8-28(33,14-38)24-4-2-5-25(29)37-24/h2,4-7,10-13,15H,3,8-9,14,33H2,1H3,(H2,32,35,36)/t28-/m1/s1
InChIKeySASGMOGFAUMEDH-MUUNZHRXSA-N
MW579.01 g/mol
LogP4.96
Rot. Bonds6

About 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 176759198) has the molecular formula C28H25ClF2N8O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID176759198
Molecular FormulaC28H25ClF2N8O2
Molecular Weight579.01 g/mol
Exact Mass578.18
IUPAC Name7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(F)c(-c2cc(Oc3ccc4c(N)ncnn34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C28H25ClF2N8O2/c1-40-22-11-17(30)16(10-18(22)31)19-12-23(41-26-7-6-20-27(32)35-15-36-39(20)26)21(13-34-19)38-9-3-8-28(33,14-38)24-4-2-5-25(29)37-24/h2,4-7,10-13,15H,3,8-9,14,33H2,1H3,(H2,32,35,36)/t28-/m1/s1
InChIKeySASGMOGFAUMEDH-MUUNZHRXSA-N
XLogP4.96
TPSA129.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.01
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
CID 134145381
N-((6-(3-Chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 57691070
US10266548, Example 4-12
CID 89488611
US11420970, Example 181
CID 156073161
US11420970, Example 187
CID 156073176
US11420970, Example 188
CID 156073179
US11420970, Example 228
CID 156073201
US11420970, Example 224
CID 156073274

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 176759198) is 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cc(F)c(-c2cc(Oc3ccc4c(N)ncnn34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F.
What is the InChIKey of 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SASGMOGFAUMEDH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25ClF2N8O2/c1-40-22-11-17(30)16(10-18(22)31)19-12-23(41-26-7-6-20-27(32)35-15-36-39(20)26)21(13-34-19)38-9-3-8-28(33,14-38)24-4-2-5-25(29)37-24/h2,4-7,10-13,15H,3,8-9,14,33H2,1H3,(H2,32,35,36)/t28-/m1/s1.
What are the key properties of 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 579.01 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]oxy]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 176759198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).