N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide

C28H30F3N9O3 — CID 171758843

IUPACN-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(=O)N1CCN(Cc2cc3c(N4CC5(COC5)C4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C28H30F3N9O3/c1-2-3-23(41)34-11-24(42)38-6-4-37(5-7-38)12-18-8-21-26(39-14-27(15-39)16-43-17-27)35-25(36-40(21)13-18)19-10-33-22(32)9-20(19)28(29,30)31/h8-10,13H,4-7,11-12,14-17H2,1H3,(H2,32,33)(H,34,41)
InChIKeyUZFQCJWFHANAQI-UHFFFAOYSA-N
MW597.60 g/mol
LogP1.01
Rot. Bonds6

About N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide

N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide (PubChem CID 171758843) has the molecular formula C28H30F3N9O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide
PubChem CID171758843
Molecular FormulaC28H30F3N9O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC NameN-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(=O)N1CCN(Cc2cc3c(N4CC5(COC5)C4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C28H30F3N9O3/c1-2-3-23(41)34-11-24(42)38-6-4-37(5-7-38)12-18-8-21-26(39-14-27(15-39)16-43-17-27)35-25(36-40(21)13-18)19-10-33-22(32)9-20(19)28(29,30)31/h8-10,13H,4-7,11-12,14-17H2,1H3,(H2,32,33)(H,34,41)
InChIKeyUZFQCJWFHANAQI-UHFFFAOYSA-N
XLogP1.01
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide?
The IUPAC name of N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide (CID 171758843) is N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide.
What is the SMILES notation for N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide?
The canonical SMILES for N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide is CC#CC(=O)NCC(=O)N1CCN(Cc2cc3c(N4CC5(COC5)C4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.
What is the InChIKey of N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide?
The InChIKey is UZFQCJWFHANAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O3/c1-2-3-23(41)34-11-24(42)38-6-4-37(5-7-38)12-18-8-21-26(39-14-27(15-39)16-43-17-27)35-25(36-40(21)13-18)19-10-33-22(32)9-20(19)28(29,30)31/h8-10,13H,4-7,11-12,14-17H2,1H3,(H2,32,33)(H,34,41).
What are the key properties of N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide?
N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide has a molecular weight of 597.60 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide is sourced from PubChem (CID 171758843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).