[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate

C29H18F5N7O5 — CID 170165807

IUPAC[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate
SMILESCC(c1c(F)c(C(F)(F)F)c(-c2cn3cc(NC(=O)[C@@]4(OC=O)C[C@@H]4F)nc3cn2)c2cn[nH]c12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H18F5N7O5/c1-12(41-25(43)13-4-2-3-5-14(13)26(41)44)20-23(31)22(29(32,33)34)21(15-7-36-39-24(15)20)16-9-40-10-18(37-19(40)8-35-16)38-27(45)28(46-11-42)6-17(28)30/h2-5,7-12,17H,6H2,1H3,(H,36,39)(H,38,45)/t12?,17-,28+/m0/s1
InChIKeyNDMHCWGXGSBWHT-ALUVOOBJSA-N
MW639.50 g/mol
LogP4.38
Rot. Bonds7

About [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate

[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate (PubChem CID 170165807) has the molecular formula C29H18F5N7O5 and a molecular weight of 639.50 g/mol. Its IUPAC name is [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate.

Molecular Properties

Compound Name[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate
PubChem CID170165807
Molecular FormulaC29H18F5N7O5
Molecular Weight639.50 g/mol
Exact Mass639.13
IUPAC Name[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate
SMILESCC(c1c(F)c(C(F)(F)F)c(-c2cn3cc(NC(=O)[C@@]4(OC=O)C[C@@H]4F)nc3cn2)c2cn[nH]c12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H18F5N7O5/c1-12(41-25(43)13-4-2-3-5-14(13)26(41)44)20-23(31)22(29(32,33)34)21(15-7-36-39-24(15)20)16-9-40-10-18(37-19(40)8-35-16)38-27(45)28(46-11-42)6-17(28)30/h2-5,7-12,17H,6H2,1H3,(H,36,39)(H,38,45)/t12?,17-,28+/m0/s1
InChIKeyNDMHCWGXGSBWHT-ALUVOOBJSA-N
XLogP4.38
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate?
The IUPAC name of [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate (CID 170165807) is [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate.
What is the SMILES notation for [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate?
The canonical SMILES for [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate is CC(c1c(F)c(C(F)(F)F)c(-c2cn3cc(NC(=O)[C@@]4(OC=O)C[C@@H]4F)nc3cn2)c2cn[nH]c12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate?
The InChIKey is NDMHCWGXGSBWHT-ALUVOOBJSA-N. The full InChI is InChI=1S/C29H18F5N7O5/c1-12(41-25(43)13-4-2-3-5-14(13)26(41)44)20-23(31)22(29(32,33)34)21(15-7-36-39-24(15)20)16-9-40-10-18(37-19(40)8-35-16)38-27(45)28(46-11-42)6-17(28)30/h2-5,7-12,17H,6H2,1H3,(H,36,39)(H,38,45)/t12?,17-,28+/m0/s1.
What are the key properties of [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate?
[(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate has a molecular weight of 639.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[6-[7-[1-(1,3-dioxoisoindol-2-yl)ethyl]-6-fluoro-5-(trifluoromethyl)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]carbamoyl]-2-fluorocyclopropyl] formate is sourced from PubChem (CID 170165807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).